N-(1-cyanocyclopropyl)-3-(1H-pyrazol-4-yl)-2-[1-(trifluoromethyl)pyrazol-3-yl]benzamide

C18H13F3N6O — CID 129283847

IUPACN-(1-cyanocyclopropyl)-3-(1H-pyrazol-4-yl)-2-[1-(trifluoromethyl)pyrazol-3-yl]benzamide
SMILESN#CC1(NC(=O)c2cccc(-c3cn[nH]c3)c2-c2ccn(C(F)(F)F)n2)CC1
InChIInChI=1S/C18H13F3N6O/c19-18(20,21)27-7-4-14(26-27)15-12(11-8-23-24-9-11)2-1-3-13(15)16(28)25-17(10-22)5-6-17/h1-4,7-9H,5-6H2,(H,23,24)(H,25,28)
InChIKeyWNOFLQFPBSPUQA-UHFFFAOYSA-N
MW386.34 g/mol
LogP3.20
Rot. Bonds4

About N-(1-cyanocyclopropyl)-3-(1H-pyrazol-4-yl)-2-[1-(trifluoromethyl)pyrazol-3-yl]benzamide

N-(1-cyanocyclopropyl)-3-(1H-pyrazol-4-yl)-2-[1-(trifluoromethyl)pyrazol-3-yl]benzamide (PubChem CID 129283847) has the molecular formula C18H13F3N6O and a molecular weight of 386.34 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-3-(1H-pyrazol-4-yl)-2-[1-(trifluoromethyl)pyrazol-3-yl]benzamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-3-(1H-pyrazol-4-yl)-2-[1-(trifluoromethyl)pyrazol-3-yl]benzamide
PubChem CID129283847
Molecular FormulaC18H13F3N6O
Molecular Weight386.34 g/mol
Exact Mass386.11
IUPAC NameN-(1-cyanocyclopropyl)-3-(1H-pyrazol-4-yl)-2-[1-(trifluoromethyl)pyrazol-3-yl]benzamide
SMILESN#CC1(NC(=O)c2cccc(-c3cn[nH]c3)c2-c2ccn(C(F)(F)F)n2)CC1
InChIInChI=1S/C18H13F3N6O/c19-18(20,21)27-7-4-14(26-27)15-12(11-8-23-24-9-11)2-1-3-13(15)16(28)25-17(10-22)5-6-17/h1-4,7-9H,5-6H2,(H,23,24)(H,25,28)
InChIKeyWNOFLQFPBSPUQA-UHFFFAOYSA-N
XLogP3.20
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide
CID 170452486
(Z)-2-amino-N-(1-cyanocyclopropyl)-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]prop-2-enamide
CID 177369810
2-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]-N-(1-cyanocyclopropyl)benzamide
CID 175736568
2,3-bis(1H-pyrazol-4-yl)benzonitrile
CID 141438727
N-(1-cyanocyclopropyl)-6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide
CID 137355796
N-(1-cyanocyclohexyl)-2-(difluoromethoxy)benzamide
CID 60704762
7-methyl-2-[2-(1H-pyrazol-4-yl)benzoyl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one
CID 138056892
N-(1-cyanocyclopropyl)pyridine-2-carboxamide
CID 160579083
3-(1H-pyrazol-4-yl)benzonitrile;2,2,2-trifluoroacetic acid
CID 66597404
3-bromo-N-(1-cyanocycloheptyl)-2-fluorobenzamide
CID 106547595
3-(2-chlorophenyl)-N-(1-cyanocyclopropyl)-1-(4-fluorophenyl)indazole-6-carboxamide
CID 134522594
2-bromo-N-(4-cyanooxan-4-yl)benzamide
CID 82308733

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-3-(1H-pyrazol-4-yl)-2-[1-(trifluoromethyl)pyrazol-3-yl]benzamide?
The IUPAC name of N-(1-cyanocyclopropyl)-3-(1H-pyrazol-4-yl)-2-[1-(trifluoromethyl)pyrazol-3-yl]benzamide (CID 129283847) is N-(1-cyanocyclopropyl)-3-(1H-pyrazol-4-yl)-2-[1-(trifluoromethyl)pyrazol-3-yl]benzamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-3-(1H-pyrazol-4-yl)-2-[1-(trifluoromethyl)pyrazol-3-yl]benzamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-3-(1H-pyrazol-4-yl)-2-[1-(trifluoromethyl)pyrazol-3-yl]benzamide is N#CC1(NC(=O)c2cccc(-c3cn[nH]c3)c2-c2ccn(C(F)(F)F)n2)CC1.
What is the InChIKey of N-(1-cyanocyclopropyl)-3-(1H-pyrazol-4-yl)-2-[1-(trifluoromethyl)pyrazol-3-yl]benzamide?
The InChIKey is WNOFLQFPBSPUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6O/c19-18(20,21)27-7-4-14(26-27)15-12(11-8-23-24-9-11)2-1-3-13(15)16(28)25-17(10-22)5-6-17/h1-4,7-9H,5-6H2,(H,23,24)(H,25,28).
What are the key properties of N-(1-cyanocyclopropyl)-3-(1H-pyrazol-4-yl)-2-[1-(trifluoromethyl)pyrazol-3-yl]benzamide?
N-(1-cyanocyclopropyl)-3-(1H-pyrazol-4-yl)-2-[1-(trifluoromethyl)pyrazol-3-yl]benzamide has a molecular weight of 386.34 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-3-(1H-pyrazol-4-yl)-2-[1-(trifluoromethyl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 129283847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).