2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid

C22H19ClN4O3 — CID 118981573

IUPAC2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid
SMILESCn1ccc(CC(C(=O)O)n2cc(C3CC3)c(-c3cc(Cl)ccc3C#N)cc2=O)n1
InChIInChI=1S/C22H19ClN4O3/c1-26-7-6-16(25-26)9-20(22(29)30)27-12-19(13-2-3-13)18(10-21(27)28)17-8-15(23)5-4-14(17)11-24/h4-8,10,12-13,20H,2-3,9H2,1H3,(H,29,30)
InChIKeyGFJNZSWBTAYOFQ-UHFFFAOYSA-N
MW422.87 g/mol
LogP3.52
Rot. Bonds6

About 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid

2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid (PubChem CID 118981573) has the molecular formula C22H19ClN4O3 and a molecular weight of 422.87 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid
PubChem CID118981573
Molecular FormulaC22H19ClN4O3
Molecular Weight422.87 g/mol
Exact Mass422.11
IUPAC Name2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid
SMILESCn1ccc(CC(C(=O)O)n2cc(C3CC3)c(-c3cc(Cl)ccc3C#N)cc2=O)n1
InChIInChI=1S/C22H19ClN4O3/c1-26-7-6-16(25-26)9-20(22(29)30)27-12-19(13-2-3-13)18(10-21(27)28)17-8-15(23)5-4-14(17)11-24/h4-8,10,12-13,20H,2-3,9H2,1H3,(H,29,30)
InChIKeyGFJNZSWBTAYOFQ-UHFFFAOYSA-N
XLogP3.52
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid?
The IUPAC name of 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid (CID 118981573) is 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid.
What is the SMILES notation for 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid?
The canonical SMILES for 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid is Cn1ccc(CC(C(=O)O)n2cc(C3CC3)c(-c3cc(Cl)ccc3C#N)cc2=O)n1.
What is the InChIKey of 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid?
The InChIKey is GFJNZSWBTAYOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3/c1-26-7-6-16(25-26)9-20(22(29)30)27-12-19(13-2-3-13)18(10-21(27)28)17-8-15(23)5-4-14(17)11-24/h4-8,10,12-13,20H,2-3,9H2,1H3,(H,29,30).
What are the key properties of 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid?
2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid has a molecular weight of 422.87 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid is sourced from PubChem (CID 118981573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).