4-(3-methyl-5-phenylpyrazol-1-yl)benzoate

C17H13N2O2- — CID 7140279

IUPAC4-(3-methyl-5-phenylpyrazol-1-yl)benzoate
SMILESCc1cc(-c2ccccc2)n(-c2ccc(C(=O)[O-])cc2)n1
InChIInChI=1S/C17H14N2O2/c1-12-11-16(13-5-3-2-4-6-13)19(18-12)15-9-7-14(8-10-15)17(20)21/h2-11H,1H3,(H,20,21)/p-1
InChIKeyTYEFETXBOCYRFT-UHFFFAOYSA-M
MW277.30 g/mol
LogP2.21
Rot. Bonds3

About 4-(3-methyl-5-phenylpyrazol-1-yl)benzoate

4-(3-methyl-5-phenylpyrazol-1-yl)benzoate (PubChem CID 7140279) has the molecular formula C17H13N2O2- and a molecular weight of 277.30 g/mol. Its IUPAC name is 4-(3-methyl-5-phenylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name4-(3-methyl-5-phenylpyrazol-1-yl)benzoate
PubChem CID7140279
Molecular FormulaC17H13N2O2-
Molecular Weight277.30 g/mol
Exact Mass277.10
IUPAC Name4-(3-methyl-5-phenylpyrazol-1-yl)benzoate
SMILESCc1cc(-c2ccccc2)n(-c2ccc(C(=O)[O-])cc2)n1
InChIInChI=1S/C17H14N2O2/c1-12-11-16(13-5-3-2-4-6-13)19(18-12)15-9-7-14(8-10-15)17(20)21/h2-11H,1H3,(H,20,21)/p-1
InChIKeyTYEFETXBOCYRFT-UHFFFAOYSA-M
XLogP2.21
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-4-(3-methyl-5-phenylpyrazol-1-yl)benzamide
CID 4862170
(4-methoxycarbonylphenyl) 4-(3-methyl-5-phenylpyrazol-1-yl)benzoate
CID 4862192
1-(4-chlorophenyl)-3-methyl-5-phenylpyrazole
CID 4255927
4-(3-methyl-5-phenylpyrazol-1-yl)-N-(4-phenyldiazenylphenyl)benzamide
CID 4862205
N-cyclohexyl-4-(3-methyl-5-phenylpyrazol-1-yl)benzamide
CID 4862165
4-(3-methyl-5-phenylpyrazol-1-yl)pyridine
CID 12069784
N-(3-methoxypropyl)-4-(3-methyl-5-phenylpyrazol-1-yl)benzamide
CID 4862190
N-(2,4-dichlorophenyl)-4-(3-methyl-5-phenylpyrazol-1-yl)benzamide
CID 4862246
3-methyl-1,5-bis(4-methylphenyl)pyrazole
CID 59881727
4-[5-(4-fluorophenyl)-3-methylpyrazol-1-yl]benzamide
CID 57334620
1-(4-methylphenyl)-5-phenylpyrazole-3-carboxylic acid
CID 750183
[4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 4711370

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-5-phenylpyrazol-1-yl)benzoate?
The IUPAC name of 4-(3-methyl-5-phenylpyrazol-1-yl)benzoate (CID 7140279) is 4-(3-methyl-5-phenylpyrazol-1-yl)benzoate.
What is the SMILES notation for 4-(3-methyl-5-phenylpyrazol-1-yl)benzoate?
The canonical SMILES for 4-(3-methyl-5-phenylpyrazol-1-yl)benzoate is Cc1cc(-c2ccccc2)n(-c2ccc(C(=O)[O-])cc2)n1.
What is the InChIKey of 4-(3-methyl-5-phenylpyrazol-1-yl)benzoate?
The InChIKey is TYEFETXBOCYRFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14N2O2/c1-12-11-16(13-5-3-2-4-6-13)19(18-12)15-9-7-14(8-10-15)17(20)21/h2-11H,1H3,(H,20,21)/p-1.
What are the key properties of 4-(3-methyl-5-phenylpyrazol-1-yl)benzoate?
4-(3-methyl-5-phenylpyrazol-1-yl)benzoate has a molecular weight of 277.30 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-5-phenylpyrazol-1-yl)benzoate is sourced from PubChem (CID 7140279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).