4-(difluoromethoxy)-3-[4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)-1H-pyrazol-5-yl]benzonitrile

C17H12F2N6O — CID 141405344

IUPAC4-(difluoromethoxy)-3-[4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)-1H-pyrazol-5-yl]benzonitrile
SMILESN#Cc1ccc(OC(F)F)c(-c2[nH]ncc2N2CC=C3N=CC=CN32)c1
InChIInChI=1S/C17H12F2N6O/c18-17(19)26-14-3-2-11(9-20)8-12(14)16-13(10-22-23-16)24-7-4-15-21-5-1-6-25(15)24/h1-6,8,10,17H,7H2,(H,22,23)
InChIKeyZPVKRHSJDJYCTG-UHFFFAOYSA-N
MW354.32 g/mol
LogP3.03
Rot. Bonds4

About 4-(difluoromethoxy)-3-[4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)-1H-pyrazol-5-yl]benzonitrile

4-(difluoromethoxy)-3-[4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)-1H-pyrazol-5-yl]benzonitrile (PubChem CID 141405344) has the molecular formula C17H12F2N6O and a molecular weight of 354.32 g/mol. Its IUPAC name is 4-(difluoromethoxy)-3-[4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)-1H-pyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-(difluoromethoxy)-3-[4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)-1H-pyrazol-5-yl]benzonitrile
PubChem CID141405344
Molecular FormulaC17H12F2N6O
Molecular Weight354.32 g/mol
Exact Mass354.10
IUPAC Name4-(difluoromethoxy)-3-[4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)-1H-pyrazol-5-yl]benzonitrile
SMILESN#Cc1ccc(OC(F)F)c(-c2[nH]ncc2N2CC=C3N=CC=CN32)c1
InChIInChI=1S/C17H12F2N6O/c18-17(19)26-14-3-2-11(9-20)8-12(14)16-13(10-22-23-16)24-7-4-15-21-5-1-6-25(15)24/h1-6,8,10,17H,7H2,(H,22,23)
InChIKeyZPVKRHSJDJYCTG-UHFFFAOYSA-N
XLogP3.03
TPSA80.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine
CID 141405347
1-[5-[2-(difluoromethoxy)-5-fluorophenyl]-1H-pyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine
CID 141405392
5-[2-(difluoromethoxy)-5-methylphenyl]-1H-pyrazol-4-amine
CID 144962996
1-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine
CID 150000660
1-[5-(5-fluoro-2-methoxyphenyl)-1H-pyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine
CID 152161304
N-[5-[5-(1,1-difluoroethyl)-2-methoxyphenyl]-1H-pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 154962216
(Z)-3-[[(Z)-but-2-enylidene]amino]-N-[5-[5-cyano-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-2-(methyliminomethyl)but-2-enamide
CID 154962558
5-[5-cyclopropyl-2-(difluoromethoxy)phenyl]-4-pyrazol-1-yl-1H-pyrazole
CID 174986772
5-(5-fluoro-2-methoxyphenyl)-4-pyrazol-1-yl-1H-pyrazole
CID 70496876
4-Methoxy-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzonitrile
CID 81703828
5-[4-methoxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-amine
CID 165699948
5-[2-methoxy-3-(trifluoromethyl)phenyl]-1-methyl-1H-pyrazol-4-amine
CID 165701462

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-3-[4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)-1H-pyrazol-5-yl]benzonitrile?
The IUPAC name of 4-(difluoromethoxy)-3-[4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)-1H-pyrazol-5-yl]benzonitrile (CID 141405344) is 4-(difluoromethoxy)-3-[4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)-1H-pyrazol-5-yl]benzonitrile.
What is the SMILES notation for 4-(difluoromethoxy)-3-[4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)-1H-pyrazol-5-yl]benzonitrile?
The canonical SMILES for 4-(difluoromethoxy)-3-[4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)-1H-pyrazol-5-yl]benzonitrile is N#Cc1ccc(OC(F)F)c(-c2[nH]ncc2N2CC=C3N=CC=CN32)c1.
What is the InChIKey of 4-(difluoromethoxy)-3-[4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)-1H-pyrazol-5-yl]benzonitrile?
The InChIKey is ZPVKRHSJDJYCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N6O/c18-17(19)26-14-3-2-11(9-20)8-12(14)16-13(10-22-23-16)24-7-4-15-21-5-1-6-25(15)24/h1-6,8,10,17H,7H2,(H,22,23).
What are the key properties of 4-(difluoromethoxy)-3-[4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)-1H-pyrazol-5-yl]benzonitrile?
4-(difluoromethoxy)-3-[4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)-1H-pyrazol-5-yl]benzonitrile has a molecular weight of 354.32 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-3-[4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)-1H-pyrazol-5-yl]benzonitrile is sourced from PubChem (CID 141405344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).