2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid

C22H16ClN3O3 — CID 135355224

IUPAC2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid
SMILESCn1cc(-c2cnn(-c3ccccc3C(=O)O)c2)c(-c2ccc(Cl)cc2)cc1=O
InChIInChI=1S/C22H16ClN3O3/c1-25-13-19(18(10-21(25)27)14-6-8-16(23)9-7-14)15-11-24-26(12-15)20-5-3-2-4-17(20)22(28)29/h2-13H,1H3,(H,28,29)
InChIKeyNTRZAYWEOIPNCI-UHFFFAOYSA-N
MW405.84 g/mol
LogP4.26
Rot. Bonds4

About 2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid

2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid (PubChem CID 135355224) has the molecular formula C22H16ClN3O3 and a molecular weight of 405.84 g/mol. Its IUPAC name is 2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid
PubChem CID135355224
Molecular FormulaC22H16ClN3O3
Molecular Weight405.84 g/mol
Exact Mass405.09
IUPAC Name2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid
SMILESCn1cc(-c2cnn(-c3ccccc3C(=O)O)c2)c(-c2ccc(Cl)cc2)cc1=O
InChIInChI=1S/C22H16ClN3O3/c1-25-13-19(18(10-21(25)27)14-6-8-16(23)9-7-14)15-11-24-26(12-15)20-5-3-2-4-17(20)22(28)29/h2-13H,1H3,(H,28,29)
InChIKeyNTRZAYWEOIPNCI-UHFFFAOYSA-N
XLogP4.26
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid (CID 135355224) is 2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid is Cn1cc(-c2cnn(-c3ccccc3C(=O)O)c2)c(-c2ccc(Cl)cc2)cc1=O.
What is the InChIKey of 2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid?
The InChIKey is NTRZAYWEOIPNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O3/c1-25-13-19(18(10-21(25)27)14-6-8-16(23)9-7-14)15-11-24-26(12-15)20-5-3-2-4-17(20)22(28)29/h2-13H,1H3,(H,28,29).
What are the key properties of 2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid?
2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid has a molecular weight of 405.84 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 135355224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).