4-[2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]propan-2-yl]benzoic acid

C21H21N3O3 — CID 155538775

IUPAC4-[2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]propan-2-yl]benzoic acid
SMILESCn1nc(-c2ccccc2)cc1C(=O)NC(C)(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H21N3O3/c1-21(2,16-11-9-15(10-12-16)20(26)27)22-19(25)18-13-17(23-24(18)3)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,22,25)(H,26,27)
InChIKeyLNNFZVSRSIQIPV-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.45
Rot. Bonds5

About 4-[2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]propan-2-yl]benzoic acid

4-[2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]propan-2-yl]benzoic acid (PubChem CID 155538775) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-[2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]propan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]propan-2-yl]benzoic acid
PubChem CID155538775
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name4-[2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]propan-2-yl]benzoic acid
SMILESCn1nc(-c2ccccc2)cc1C(=O)NC(C)(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H21N3O3/c1-21(2,16-11-9-15(10-12-16)20(26)27)22-19(25)18-13-17(23-24(18)3)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,22,25)(H,26,27)
InChIKeyLNNFZVSRSIQIPV-UHFFFAOYSA-N
XLogP3.45
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]propan-2-yl]benzoic acid?
The IUPAC name of 4-[2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]propan-2-yl]benzoic acid (CID 155538775) is 4-[2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]propan-2-yl]benzoic acid.
What is the SMILES notation for 4-[2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]propan-2-yl]benzoic acid?
The canonical SMILES for 4-[2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]propan-2-yl]benzoic acid is Cn1nc(-c2ccccc2)cc1C(=O)NC(C)(C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]propan-2-yl]benzoic acid?
The InChIKey is LNNFZVSRSIQIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-21(2,16-11-9-15(10-12-16)20(26)27)22-19(25)18-13-17(23-24(18)3)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,22,25)(H,26,27).
What are the key properties of 4-[2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]propan-2-yl]benzoic acid?
4-[2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]propan-2-yl]benzoic acid has a molecular weight of 363.42 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]propan-2-yl]benzoic acid is sourced from PubChem (CID 155538775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).