4-(5-amino-4-phenylpyrazol-1-yl)benzoate

C16H12N3O2- — CID 6979898

IUPAC4-(5-amino-4-phenylpyrazol-1-yl)benzoate
SMILESNc1c(-c2ccccc2)cnn1-c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C16H13N3O2/c17-15-14(11-4-2-1-3-5-11)10-18-19(15)13-8-6-12(7-9-13)16(20)21/h1-10H,17H2,(H,20,21)/p-1
InChIKeyGMBHXFKGJRDYAD-UHFFFAOYSA-M
MW278.29 g/mol
LogP1.49
Rot. Bonds3

About 4-(5-amino-4-phenylpyrazol-1-yl)benzoate

4-(5-amino-4-phenylpyrazol-1-yl)benzoate (PubChem CID 6979898) has the molecular formula C16H12N3O2- and a molecular weight of 278.29 g/mol. Its IUPAC name is 4-(5-amino-4-phenylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name4-(5-amino-4-phenylpyrazol-1-yl)benzoate
PubChem CID6979898
Molecular FormulaC16H12N3O2-
Molecular Weight278.29 g/mol
Exact Mass278.09
IUPAC Name4-(5-amino-4-phenylpyrazol-1-yl)benzoate
SMILESNc1c(-c2ccccc2)cnn1-c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C16H13N3O2/c17-15-14(11-4-2-1-3-5-11)10-18-19(15)13-8-6-12(7-9-13)16(20)21/h1-10H,17H2,(H,20,21)/p-1
InChIKeyGMBHXFKGJRDYAD-UHFFFAOYSA-M
XLogP1.49
TPSA83.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-amino-1-[4-(ethoxycarbonyl)phenyl]-1H-pyrazole-4-carboxylate
CID 975290
4-(5-Amino-4-phenyl-1-pyrazolyl)benzoic acid
CID 1302358
4-(5-amino-3-methyl-4-phenyl-1H-pyrazol-1-yl)benzoic acid
CID 2962288
4-(5-Anilino-3-methylpyrazol-1-yl)benzoic acid
CID 2381081
4-(5-amino-4-cyano-1H-pyrazol-1-yl)benzoic acid
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4-[4-Cyano-3-(dimethylaminomethylideneamino)pyrazol-1-yl]benzoic acid
CID 59477537
4-(3-Benzamido-4-cyanopyrazol-1-yl)benzoic acid
CID 59477597
4-[4-Cyano-3-[(2-phenylacetyl)amino]pyrazol-1-yl]benzoic acid
CID 59477900
4-(5-Amino-3-methyl-pyrazol-1-YL)-benzoic acid hydrochloride
CID 16192567
4-(5-amino-3-methyl-1H-pyrazol-1-yl)benzoic acid
CID 780318
4-[3,5-Diamino-4-[(2-fluorophenyl)diazenyl]pyrazol-1-yl]benzoic acid
CID 162739679
4-[5-(4-fluorophenyl)-1H-pyrazol-1-yl]benzoic acid
CID 16776414

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-4-phenylpyrazol-1-yl)benzoate?
The IUPAC name of 4-(5-amino-4-phenylpyrazol-1-yl)benzoate (CID 6979898) is 4-(5-amino-4-phenylpyrazol-1-yl)benzoate.
What is the SMILES notation for 4-(5-amino-4-phenylpyrazol-1-yl)benzoate?
The canonical SMILES for 4-(5-amino-4-phenylpyrazol-1-yl)benzoate is Nc1c(-c2ccccc2)cnn1-c1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-(5-amino-4-phenylpyrazol-1-yl)benzoate?
The InChIKey is GMBHXFKGJRDYAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13N3O2/c17-15-14(11-4-2-1-3-5-11)10-18-19(15)13-8-6-12(7-9-13)16(20)21/h1-10H,17H2,(H,20,21)/p-1.
What are the key properties of 4-(5-amino-4-phenylpyrazol-1-yl)benzoate?
4-(5-amino-4-phenylpyrazol-1-yl)benzoate has a molecular weight of 278.29 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-4-phenylpyrazol-1-yl)benzoate is sourced from PubChem (CID 6979898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).