5-chloro-3-phenyl-1-pyrimidin-2-ylpyrazole-4-carboxylic acid

C14H9ClN4O2 — CID 43531878

IUPAC5-chloro-3-phenyl-1-pyrimidin-2-ylpyrazole-4-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2)nn(-c2ncccn2)c1Cl
InChIInChI=1S/C14H9ClN4O2/c15-12-10(13(20)21)11(9-5-2-1-3-6-9)18-19(12)14-16-7-4-8-17-14/h1-8H,(H,20,21)
InChIKeyNPWFITBUVPRUEG-UHFFFAOYSA-N
MW300.71 g/mol
LogP2.68
Rot. Bonds3

About 5-chloro-3-phenyl-1-pyrimidin-2-ylpyrazole-4-carboxylic acid

5-chloro-3-phenyl-1-pyrimidin-2-ylpyrazole-4-carboxylic acid (PubChem CID 43531878) has the molecular formula C14H9ClN4O2 and a molecular weight of 300.71 g/mol. Its IUPAC name is 5-chloro-3-phenyl-1-pyrimidin-2-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-phenyl-1-pyrimidin-2-ylpyrazole-4-carboxylic acid
PubChem CID43531878
Molecular FormulaC14H9ClN4O2
Molecular Weight300.71 g/mol
Exact Mass300.04
IUPAC Name5-chloro-3-phenyl-1-pyrimidin-2-ylpyrazole-4-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2)nn(-c2ncccn2)c1Cl
InChIInChI=1S/C14H9ClN4O2/c15-12-10(13(20)21)11(9-5-2-1-3-6-9)18-19(12)14-16-7-4-8-17-14/h1-8H,(H,20,21)
InChIKeyNPWFITBUVPRUEG-UHFFFAOYSA-N
XLogP2.68
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.71
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-1-(4-methoxyphenyl)-3-phenylpyrazole-4-carboxylic acid
CID 82364034
5-methyl-1,3-diphenylpyrazole-4-carboxylic acid
CID 673680
1-(4-chlorophenyl)-3-(4-methylphenyl)-5-phenylpyrazole-4-carboxylic acid
CID 4988708
2-(5-chloro-3-phenyl-1,2,4-triazol-1-yl)pyrimidine
CID 30032592
1-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)ethanone
CID 2763519
1,3-bis(4-methylphenyl)-5-phenylpyrazole-4-carboxylic acid
CID 3816890
4-chloro-2-phenylpyridine-3-carbonyl chloride
CID 118845105
5-chloro-3-cyclopropyl-1-pyridin-2-ylpyrazole-4-carboxylic acid
CID 55189272
1-(4-methylphenyl)-5-phenyl-3-pyridin-4-ylpyrazole-4-carboxylic acid
CID 3831748
1-(4-chlorophenyl)-5-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
CID 3821841
5-chloro-N,1-dimethyl-3-phenylpyrazole-4-carboxamide
CID 3758412
2-(5-chloro-3,4-dimethylpyrazol-1-yl)pyrimidine
CID 66021586

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-phenyl-1-pyrimidin-2-ylpyrazole-4-carboxylic acid?
The IUPAC name of 5-chloro-3-phenyl-1-pyrimidin-2-ylpyrazole-4-carboxylic acid (CID 43531878) is 5-chloro-3-phenyl-1-pyrimidin-2-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-3-phenyl-1-pyrimidin-2-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-3-phenyl-1-pyrimidin-2-ylpyrazole-4-carboxylic acid is O=C(O)c1c(-c2ccccc2)nn(-c2ncccn2)c1Cl.
What is the InChIKey of 5-chloro-3-phenyl-1-pyrimidin-2-ylpyrazole-4-carboxylic acid?
The InChIKey is NPWFITBUVPRUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O2/c15-12-10(13(20)21)11(9-5-2-1-3-6-9)18-19(12)14-16-7-4-8-17-14/h1-8H,(H,20,21).
What are the key properties of 5-chloro-3-phenyl-1-pyrimidin-2-ylpyrazole-4-carboxylic acid?
5-chloro-3-phenyl-1-pyrimidin-2-ylpyrazole-4-carboxylic acid has a molecular weight of 300.71 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-phenyl-1-pyrimidin-2-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 43531878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).