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Chemical ID: 7220010

Chemical ID:

7220010

Name [?]:

3-(4-chloropyrazol-1-yl)-2-methyl-N-(1-methyl-3,4,5,6-tetrahydro-2H-pyridin-4-yl)-propanamide

SMILES [?]:

CC(Cn1cc(cn1)Cl)C(=O)NC2CC[NH+](CC2)C

InChi [?]:

InChI=1/C13H21ClN4O/c1-10(8-18-9-11(14)7-15-18)13(19)16-12-3-5-17(2)6-4-12/h7,9-10,12H,3-6,8H2,1-2H3,(H,16,19)/p+1

InChi Info:

AuxInfo=1/1/N:1,19,14,18,15,17,7,3,5,2,6,13,10,9,8,12,16,4,11/E:(3,4)(5,6)/rA:19cCCCNCCCNClCONCCCN+CCC/rB:s1;s2;s3;s4;d5;s6;s4d7;s6;s2;d10;s10;s12;s13;s14;s15;s16;s13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₂₂ClN₄O+
All Atoms:	41
Heavy Atoms:	19
Chiral Atoms:	1

ZAP Information [?]

Total:	-20.672
Area:	489.816
Solvation:	-32.9174
Coulombic:	5.17845

Bond Count [?]

All:	20
Single:	17
Double:	3
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	285.793
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	1.16
LogP (Chemaxon):	0.48

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value