4-methyl-3-[(1-phenyl-5-propylpyrazole-4-carbonyl)amino]benzoic acid

C21H21N3O3 — CID 118725460

IUPAC4-methyl-3-[(1-phenyl-5-propylpyrazole-4-carbonyl)amino]benzoic acid
SMILESCCCc1c(C(=O)Nc2cc(C(=O)O)ccc2C)cnn1-c1ccccc1
InChIInChI=1S/C21H21N3O3/c1-3-7-19-17(13-22-24(19)16-8-5-4-6-9-16)20(25)23-18-12-15(21(26)27)11-10-14(18)2/h4-6,8-13H,3,7H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyZKRSCBYEQQWNMS-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.08
Rot. Bonds6

About 4-methyl-3-[(1-phenyl-5-propylpyrazole-4-carbonyl)amino]benzoic acid

4-methyl-3-[(1-phenyl-5-propylpyrazole-4-carbonyl)amino]benzoic acid (PubChem CID 118725460) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-methyl-3-[(1-phenyl-5-propylpyrazole-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[(1-phenyl-5-propylpyrazole-4-carbonyl)amino]benzoic acid
PubChem CID118725460
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name4-methyl-3-[(1-phenyl-5-propylpyrazole-4-carbonyl)amino]benzoic acid
SMILESCCCc1c(C(=O)Nc2cc(C(=O)O)ccc2C)cnn1-c1ccccc1
InChIInChI=1S/C21H21N3O3/c1-3-7-19-17(13-22-24(19)16-8-5-4-6-9-16)20(25)23-18-12-15(21(26)27)11-10-14(18)2/h4-6,8-13H,3,7H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyZKRSCBYEQQWNMS-UHFFFAOYSA-N
XLogP4.08
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(1-phenyl-5-propylpyrazole-4-carbonyl)amino]benzoic acid?
The IUPAC name of 4-methyl-3-[(1-phenyl-5-propylpyrazole-4-carbonyl)amino]benzoic acid (CID 118725460) is 4-methyl-3-[(1-phenyl-5-propylpyrazole-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[(1-phenyl-5-propylpyrazole-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-methyl-3-[(1-phenyl-5-propylpyrazole-4-carbonyl)amino]benzoic acid is CCCc1c(C(=O)Nc2cc(C(=O)O)ccc2C)cnn1-c1ccccc1.
What is the InChIKey of 4-methyl-3-[(1-phenyl-5-propylpyrazole-4-carbonyl)amino]benzoic acid?
The InChIKey is ZKRSCBYEQQWNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-3-7-19-17(13-22-24(19)16-8-5-4-6-9-16)20(25)23-18-12-15(21(26)27)11-10-14(18)2/h4-6,8-13H,3,7H2,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 4-methyl-3-[(1-phenyl-5-propylpyrazole-4-carbonyl)amino]benzoic acid?
4-methyl-3-[(1-phenyl-5-propylpyrazole-4-carbonyl)amino]benzoic acid has a molecular weight of 363.42 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(1-phenyl-5-propylpyrazole-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 118725460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).