2-[4-(5-chloro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid

C22H24ClN3O4 — CID 137447767

IUPAC2-[4-(5-chloro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid
SMILESCOc1cn(C(Cc2ccn(C)n2)C(=O)O)c(=O)cc1-c1cc(Cl)ccc1C(C)C
InChIInChI=1S/C22H24ClN3O4/c1-13(2)16-6-5-14(23)9-17(16)18-11-21(27)26(12-20(18)30-4)19(22(28)29)10-15-7-8-25(3)24-15/h5-9,11-13,19H,10H2,1-4H3,(H,28,29)
InChIKeyBGNAELNGKJXCLO-UHFFFAOYSA-N
MW429.90 g/mol
LogP3.90
Rot. Bonds7

About 2-[4-(5-chloro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid

2-[4-(5-chloro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid (PubChem CID 137447767) has the molecular formula C22H24ClN3O4 and a molecular weight of 429.90 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[4-(5-chloro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid
PubChem CID137447767
Molecular FormulaC22H24ClN3O4
Molecular Weight429.90 g/mol
Exact Mass429.15
IUPAC Name2-[4-(5-chloro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid
SMILESCOc1cn(C(Cc2ccn(C)n2)C(=O)O)c(=O)cc1-c1cc(Cl)ccc1C(C)C
InChIInChI=1S/C22H24ClN3O4/c1-13(2)16-6-5-14(23)9-17(16)18-11-21(27)26(12-20(18)30-4)19(22(28)29)10-15-7-8-25(3)24-15/h5-9,11-13,19H,10H2,1-4H3,(H,28,29)
InChIKeyBGNAELNGKJXCLO-UHFFFAOYSA-N
XLogP3.90
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 53.90
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-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid?
The IUPAC name of 2-[4-(5-chloro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid (CID 137447767) is 2-[4-(5-chloro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid.
What is the SMILES notation for 2-[4-(5-chloro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid?
The canonical SMILES for 2-[4-(5-chloro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid is COc1cn(C(Cc2ccn(C)n2)C(=O)O)c(=O)cc1-c1cc(Cl)ccc1C(C)C.
What is the InChIKey of 2-[4-(5-chloro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid?
The InChIKey is BGNAELNGKJXCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4/c1-13(2)16-6-5-14(23)9-17(16)18-11-21(27)26(12-20(18)30-4)19(22(28)29)10-15-7-8-25(3)24-15/h5-9,11-13,19H,10H2,1-4H3,(H,28,29).
What are the key properties of 2-[4-(5-chloro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid?
2-[4-(5-chloro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid has a molecular weight of 429.90 g/mol, XLogP of 3.90, 7 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-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid is sourced from PubChem (CID 137447767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).