N-[(3R)-5-(cyclobutylamino)-5-oxopent-1-en-3-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylcyclopentyl)pyrazole-3-carboxamide

C27H36N4O4 — CID 118568528

IUPACN-[(3R)-5-(cyclobutylamino)-5-oxopent-1-en-3-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylcyclopentyl)pyrazole-3-carboxamide
SMILESC=C[C@@H](CC(=O)NC1CCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(C2CCC(C)C2)n1
InChIInChI=1S/C27H36N4O4/c1-5-18(15-25(32)28-19-8-6-9-19)29-27(33)21-16-22(31(30-21)20-13-12-17(2)14-20)26-23(34-3)10-7-11-24(26)35-4/h5,7,10-11,16-20H,1,6,8-9,12-15H2,2-4H3,(H,28,32)(H,29,33)/t17?,18-,20?/m0/s1
InChIKeyJAEUBALVSLXUSY-FDYSRKEFSA-N
MW480.61 g/mol
LogP4.27
Rot. Bonds10

About N-[(3R)-5-(cyclobutylamino)-5-oxopent-1-en-3-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylcyclopentyl)pyrazole-3-carboxamide

N-[(3R)-5-(cyclobutylamino)-5-oxopent-1-en-3-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylcyclopentyl)pyrazole-3-carboxamide (PubChem CID 118568528) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is N-[(3R)-5-(cyclobutylamino)-5-oxopent-1-en-3-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylcyclopentyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-5-(cyclobutylamino)-5-oxopent-1-en-3-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylcyclopentyl)pyrazole-3-carboxamide
PubChem CID118568528
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC NameN-[(3R)-5-(cyclobutylamino)-5-oxopent-1-en-3-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylcyclopentyl)pyrazole-3-carboxamide
SMILESC=C[C@@H](CC(=O)NC1CCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(C2CCC(C)C2)n1
InChIInChI=1S/C27H36N4O4/c1-5-18(15-25(32)28-19-8-6-9-19)29-27(33)21-16-22(31(30-21)20-13-12-17(2)14-20)26-23(34-3)10-7-11-24(26)35-4/h5,7,10-11,16-20H,1,6,8-9,12-15H2,2-4H3,(H,28,32)(H,29,33)/t17?,18-,20?/m0/s1
InChIKeyJAEUBALVSLXUSY-FDYSRKEFSA-N
XLogP4.27
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-5-(cyclobutylamino)-5-oxopent-1-en-3-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylcyclopentyl)pyrazole-3-carboxamide?
The IUPAC name of N-[(3R)-5-(cyclobutylamino)-5-oxopent-1-en-3-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylcyclopentyl)pyrazole-3-carboxamide (CID 118568528) is N-[(3R)-5-(cyclobutylamino)-5-oxopent-1-en-3-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylcyclopentyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[(3R)-5-(cyclobutylamino)-5-oxopent-1-en-3-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylcyclopentyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[(3R)-5-(cyclobutylamino)-5-oxopent-1-en-3-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylcyclopentyl)pyrazole-3-carboxamide is C=C[C@@H](CC(=O)NC1CCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(C2CCC(C)C2)n1.
What is the InChIKey of N-[(3R)-5-(cyclobutylamino)-5-oxopent-1-en-3-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylcyclopentyl)pyrazole-3-carboxamide?
The InChIKey is JAEUBALVSLXUSY-FDYSRKEFSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-5-18(15-25(32)28-19-8-6-9-19)29-27(33)21-16-22(31(30-21)20-13-12-17(2)14-20)26-23(34-3)10-7-11-24(26)35-4/h5,7,10-11,16-20H,1,6,8-9,12-15H2,2-4H3,(H,28,32)(H,29,33)/t17?,18-,20?/m0/s1.
What are the key properties of N-[(3R)-5-(cyclobutylamino)-5-oxopent-1-en-3-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylcyclopentyl)pyrazole-3-carboxamide?
N-[(3R)-5-(cyclobutylamino)-5-oxopent-1-en-3-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylcyclopentyl)pyrazole-3-carboxamide has a molecular weight of 480.61 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-5-(cyclobutylamino)-5-oxopent-1-en-3-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylcyclopentyl)pyrazole-3-carboxamide is sourced from PubChem (CID 118568528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).