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Chemical ID: 5885039

Cc1ccccc1n2c(cc(n2)C(C)(C)C)NC(=O)CN(CCC(C)C)C(=O)c3ccccc3OC

Chemical ID:

5885039

Name [?]:

N-isopentyl-2-methoxy-N-[[2-(o-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]benzamide

SMILES [?]:

Cc1ccccc1n2c(cc(n2)C(C)(C)C)NC(=O)CN(CCC(C)C)C(=O)c3ccccc3OC

InChi [?]:

InChI=1/C29H38N4O3/c1-20(2)16-17-32(28(35)22-13-9-11-15-24(22)36-7)19-27(34)30-26-18-25(29(4,5)6)31-33(26)23-14-10-8-12-21(23)3/h8-15,18,20H,16-17,19H2,1-7H3,(H,30,34)

InChi Info:

AuxInfo=1/1/N:25,26,1,14,15,16,36,4,31,5,32,3,30,6,33,23,22,10,20,24,2,29,7,34,11,9,18,27,13,17,12,21,8,19,28,35/E:(1,2)(4,5,6)/rA:36nCCCCCCCNCCCNCCCCNCOCNCCCCCCOCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;s8d11;s11;s13;s13;s13;s9;s17;d18;s18;s20;s21;s22;s23;s24;s24;s21;d27;s27;s29;d30;s31;d32;d29s33;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₈N₄O₃
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	13.2272
Area:	762.081
Solvation:	-5.82477
Coulombic:	-51.2652

Bond Count [?]

All:	38
Single:	28
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	490.637
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.83
LogP (Chemaxon):	5.95

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value