1-[4-chloro-3-fluoro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]pyrazole-4-carbonitrile

C14H7ClFN5O — CID 136947821

IUPAC1-[4-chloro-3-fluoro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(-c2ccc(Cl)c(F)c2-c2cc(=O)[nH]cn2)c1
InChIInChI=1S/C14H7ClFN5O/c15-9-1-2-11(21-6-8(4-17)5-20-21)13(14(9)16)10-3-12(22)19-7-18-10/h1-3,5-7H,(H,18,19,22)
InChIKeyNELKUVOFBOLNBM-UHFFFAOYSA-N
MW315.70 g/mol
LogP2.29
Rot. Bonds2

About 1-[4-chloro-3-fluoro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]pyrazole-4-carbonitrile

1-[4-chloro-3-fluoro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]pyrazole-4-carbonitrile (PubChem CID 136947821) has the molecular formula C14H7ClFN5O and a molecular weight of 315.70 g/mol. Its IUPAC name is 1-[4-chloro-3-fluoro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[4-chloro-3-fluoro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]pyrazole-4-carbonitrile
PubChem CID136947821
Molecular FormulaC14H7ClFN5O
Molecular Weight315.70 g/mol
Exact Mass315.03
IUPAC Name1-[4-chloro-3-fluoro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(-c2ccc(Cl)c(F)c2-c2cc(=O)[nH]cn2)c1
InChIInChI=1S/C14H7ClFN5O/c15-9-1-2-11(21-6-8(4-17)5-20-21)13(14(9)16)10-3-12(22)19-7-18-10/h1-3,5-7H,(H,18,19,22)
InChIKeyNELKUVOFBOLNBM-UHFFFAOYSA-N
XLogP2.29
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.70
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-Amino-1-(6-chloro-2-oxo-1,2-dihydroquinolin-4-yl)-1h-pyrazole-4-carbonitrile
CID 164510745
6-(5-Chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl)pyrimidin-4(3H)-one
CID 136947796
5-cyano-1-[2-(trifluoromethyl)-4-chlorophenyl]-N-methyl-1H-pyrazole-4-carboxamide
CID 13654090
1-(4-Chloro-3-fluoro-2-methylphenyl)pyrazole-4-carbonitrile
CID 118286967
6-(3-chloro-6-(4-chloro-1H-1,2,3-triazol-1-yl)-2-fluorophenyl)pyrimidin-4-ol
CID 136947800
6-(3-Chloro-2-fluoro-6-(1H-1,2,3-triazol-1-yl)phenyl)pyrimidin-4-ol
CID 136947801
6-(3-Chloro-6-(1-(difluoromethyl)-1H-pyrazol-4-yl)-2-fluorophenyl)pyrimidin-4-ol
CID 136947805
6-{5-chloro-2-[4-(trifluoromethyl)-1H-1,2,3-triazol-1-yl]phenyl}pyrimidin-4-ol
CID 136947808
6-(3-Chloro-2-fluoro-6-(4-(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)pyrimidin-4-ol
CID 136947809
6-{5-Chloro-2-[4-(difluoromethyl)-1H-1,2,3-triazol-1-yl]phenyl}pyrimidin-4-ol
CID 136947812
6-(3-chloro-6-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-2-fluorophenyl)pyrimidin-4-ol
CID 136947817
1-(4-chloro-3-fluoro-2-(6-hydroxypyrimidin-4-yl)phenyl)-1H-1,2,3-triazole-4-carbonitrile
CID 136947818

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-fluoro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[4-chloro-3-fluoro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]pyrazole-4-carbonitrile (CID 136947821) is 1-[4-chloro-3-fluoro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[4-chloro-3-fluoro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[4-chloro-3-fluoro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]pyrazole-4-carbonitrile is N#Cc1cnn(-c2ccc(Cl)c(F)c2-c2cc(=O)[nH]cn2)c1.
What is the InChIKey of 1-[4-chloro-3-fluoro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]pyrazole-4-carbonitrile?
The InChIKey is NELKUVOFBOLNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClFN5O/c15-9-1-2-11(21-6-8(4-17)5-20-21)13(14(9)16)10-3-12(22)19-7-18-10/h1-3,5-7H,(H,18,19,22).
What are the key properties of 1-[4-chloro-3-fluoro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]pyrazole-4-carbonitrile?
1-[4-chloro-3-fluoro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]pyrazole-4-carbonitrile has a molecular weight of 315.70 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-fluoro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 136947821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).