N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]butanamide

C25H30N4O2 — CID 55440043

IUPACN-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]butanamide
SMILESCN(Cc1ccccc1N1CCCC1)C(=O)CCC(=O)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C25H30N4O2/c1-27(19-21-11-5-6-12-23(21)28-16-7-8-17-28)24(30)13-14-25(31)29-18-15-22(26-29)20-9-3-2-4-10-20/h2-6,9-12H,7-8,13-19H2,1H3
InChIKeyKZNVGRQSAKKGBX-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.66
Rot. Bonds7

About N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]butanamide

N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]butanamide (PubChem CID 55440043) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]butanamide.

Molecular Properties

Compound NameN-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]butanamide
PubChem CID55440043
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC NameN-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]butanamide
SMILESCN(Cc1ccccc1N1CCCC1)C(=O)CCC(=O)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C25H30N4O2/c1-27(19-21-11-5-6-12-23(21)28-16-7-8-17-28)24(30)13-14-25(31)29-18-15-22(26-29)20-9-3-2-4-10-20/h2-6,9-12H,7-8,13-19H2,1H3
InChIKeyKZNVGRQSAKKGBX-UHFFFAOYSA-N
XLogP3.66
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]butanamide?
The IUPAC name of N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]butanamide (CID 55440043) is N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]butanamide.
What is the SMILES notation for N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]butanamide?
The canonical SMILES for N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]butanamide is CN(Cc1ccccc1N1CCCC1)C(=O)CCC(=O)N1CCC(c2ccccc2)=N1.
What is the InChIKey of N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]butanamide?
The InChIKey is KZNVGRQSAKKGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-27(19-21-11-5-6-12-23(21)28-16-7-8-17-28)24(30)13-14-25(31)29-18-15-22(26-29)20-9-3-2-4-10-20/h2-6,9-12H,7-8,13-19H2,1H3.
What are the key properties of N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]butanamide?
N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]butanamide has a molecular weight of 418.54 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]butanamide is sourced from PubChem (CID 55440043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).