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

C26H27ClN4O3 — CID 118981722

IUPACbutyl 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate
SMILESCCCCOC(=O)C(Cc1ccn(C)n1)n1cc(C2CC2)c(-c2cc(Cl)ccc2C#N)cc1=O
InChIInChI=1S/C26H27ClN4O3/c1-3-4-11-34-26(33)24(13-20-9-10-30(2)29-20)31-16-23(17-5-6-17)22(14-25(31)32)21-12-19(27)8-7-18(21)15-28/h7-10,12,14,16-17,24H,3-6,11,13H2,1-2H3
InChIKeyXAMWRQZCPPOMOA-UHFFFAOYSA-N
MW478.98 g/mol
LogP4.78
Rot. Bonds9

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

butyl 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate (PubChem CID 118981722) has the molecular formula C26H27ClN4O3 and a molecular weight of 478.98 g/mol. Its IUPAC name is butyl 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate.

Molecular Properties

Compound Namebutyl 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate
PubChem CID118981722
Molecular FormulaC26H27ClN4O3
Molecular Weight478.98 g/mol
Exact Mass478.18
IUPAC Namebutyl 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate
SMILESCCCCOC(=O)C(Cc1ccn(C)n1)n1cc(C2CC2)c(-c2cc(Cl)ccc2C#N)cc1=O
InChIInChI=1S/C26H27ClN4O3/c1-3-4-11-34-26(33)24(13-20-9-10-30(2)29-20)31-16-23(17-5-6-17)22(14-25(31)32)21-12-19(27)8-7-18(21)15-28/h7-10,12,14,16-17,24H,3-6,11,13H2,1-2H3
InChIKeyXAMWRQZCPPOMOA-UHFFFAOYSA-N
XLogP4.78
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate?
The IUPAC name of butyl 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate (CID 118981722) is butyl 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate.
What is the SMILES notation for butyl 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate?
The canonical SMILES for butyl 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate is CCCCOC(=O)C(Cc1ccn(C)n1)n1cc(C2CC2)c(-c2cc(Cl)ccc2C#N)cc1=O.
What is the InChIKey of butyl 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate?
The InChIKey is XAMWRQZCPPOMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O3/c1-3-4-11-34-26(33)24(13-20-9-10-30(2)29-20)31-16-23(17-5-6-17)22(14-25(31)32)21-12-19(27)8-7-18(21)15-28/h7-10,12,14,16-17,24H,3-6,11,13H2,1-2H3.
What are the key properties of butyl 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate?
butyl 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate has a molecular weight of 478.98 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate is sourced from PubChem (CID 118981722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).