4-[4-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]benzoic acid

C21H19N3O3 — CID 5331006

IUPAC4-[4-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]benzoic acid
SMILESO=C(Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C21H19N3O3/c25-20(22-19-12-18(23-24-19)16-7-8-16)11-13-1-3-14(4-2-13)15-5-9-17(10-6-15)21(26)27/h1-6,9-10,12,16H,7-8,11H2,(H,26,27)(H2,22,23,24,25)
InChIKeyJNMFNQYJOKDMNT-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.83
Rot. Bonds6

About 4-[4-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]benzoic acid

4-[4-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]benzoic acid (PubChem CID 5331006) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 4-[4-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]benzoic acid
PubChem CID5331006
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name4-[4-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]benzoic acid
SMILESO=C(Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C21H19N3O3/c25-20(22-19-12-18(23-24-19)16-7-8-16)11-13-1-3-14(4-2-13)15-5-9-17(10-6-15)21(26)27/h1-6,9-10,12,16H,7-8,11H2,(H,26,27)(H2,22,23,24,25)
InChIKeyJNMFNQYJOKDMNT-UHFFFAOYSA-N
XLogP3.83
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]benzoic acid (CID 5331006) is 4-[4-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]benzoic acid is O=C(Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)Nc1cc(C2CC2)[nH]n1.
What is the InChIKey of 4-[4-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]benzoic acid?
The InChIKey is JNMFNQYJOKDMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c25-20(22-19-12-18(23-24-19)16-7-8-16)11-13-1-3-14(4-2-13)15-5-9-17(10-6-15)21(26)27/h1-6,9-10,12,16H,7-8,11H2,(H,26,27)(H2,22,23,24,25).
What are the key properties of 4-[4-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]benzoic acid?
4-[4-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]benzoic acid has a molecular weight of 361.40 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]benzoic acid is sourced from PubChem (CID 5331006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).