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Chemical ID: 7163072

Chemical ID:

7163072

Name [?]:

2,5-bis[(1-ethylpyrazol-3-yl)methylene]cyclopentan-1-one

SMILES [?]:

CCn1ccc(n1)C=C2CCC(=Cc3ccn(n3)CC)C2=O

InChi [?]:

InChI=1/C17H20N4O/c1-3-20-9-7-15(18-20)11-13-5-6-14(17(13)22)12-16-8-10-21(4-2)19-16/h7-12H,3-6H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,20,2,19,10,11,5,15,4,16,8,13,9,12,6,14,21,7,18,3,17,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/rA:22nCCNCCCNCCCCCCCCCNNCCCO/rB:s1;s2;s3;d4;s5;s3d6;s6;w8;s9;s10;s11;w12;s13;s14;d15;s16;d14s17;s17;s19;s9s12;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₀N₄O
All Atoms:	42
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.28696
Area:	503.954
Solvation:	-4.3119
Coulombic:	-13.2922

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	4
Chiral:	2
Rigid Segments:	5

Chemical Properties

Molecular Weight:	296.367
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	1.69
LogP (Chemaxon):	2.35

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value