N-[1-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]-4-oxo-4-phenylbutanamide

C27H29N5O4 — CID 42272801

IUPACN-[1-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]-4-oxo-4-phenylbutanamide
SMILESCc1cc(C)cc(N2CCN(C(=O)Cn3cc(NC(=O)CCC(=O)c4ccccc4)cn3)CC2=O)c1
InChIInChI=1S/C27H29N5O4/c1-19-12-20(2)14-23(13-19)32-11-10-30(17-27(32)36)26(35)18-31-16-22(15-28-31)29-25(34)9-8-24(33)21-6-4-3-5-7-21/h3-7,12-16H,8-11,17-18H2,1-2H3,(H,29,34)
InChIKeyWNCFBSKRIUKQIC-UHFFFAOYSA-N
MW487.56 g/mol
LogP2.98
Rot. Bonds8

About N-[1-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]-4-oxo-4-phenylbutanamide

N-[1-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]-4-oxo-4-phenylbutanamide (PubChem CID 42272801) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is N-[1-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]-4-oxo-4-phenylbutanamide.

Molecular Properties

Compound NameN-[1-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]-4-oxo-4-phenylbutanamide
PubChem CID42272801
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC NameN-[1-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]-4-oxo-4-phenylbutanamide
SMILESCc1cc(C)cc(N2CCN(C(=O)Cn3cc(NC(=O)CCC(=O)c4ccccc4)cn3)CC2=O)c1
InChIInChI=1S/C27H29N5O4/c1-19-12-20(2)14-23(13-19)32-11-10-30(17-27(32)36)26(35)18-31-16-22(15-28-31)29-25(34)9-8-24(33)21-6-4-3-5-7-21/h3-7,12-16H,8-11,17-18H2,1-2H3,(H,29,34)
InChIKeyWNCFBSKRIUKQIC-UHFFFAOYSA-N
XLogP2.98
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-oxo-N-[1-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]pyrazol-4-yl]-4-phenylbutanamide
CID 42170925
4-[3-(4-chloropyrazol-1-yl)propanoyl]-1-(3,5-dimethylphenyl)piperazin-2-one
CID 70774021
N-[1-[2-(2,2-diphenylethylamino)-2-oxoethyl]pyrazol-4-yl]-4-oxo-4-phenylbutanamide
CID 42482651
N-[1-[2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-phenylsulfanylacetamide
CID 26343283
N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-4-oxo-4-phenylbutanamide
CID 121016948
1-(3,5-dimethylphenyl)-4-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperazin-2-one
CID 70758198
N-(3-methylphenyl)-4-oxo-4-phenylbutanamide
CID 7779680
N-(5-methyl-2-pyridinyl)-4-oxo-4-phenylbutanamide
CID 35022311
2-[4-[4-(4-methylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-phenylacetamide
CID 31149030
4-oxo-N,4-diphenylbutanamide
CID 825307
4-oxo-4-phenyl-N-(2,4,6-trimethylphenyl)butanamide
CID 78776242
4-(3-amino-3-phenylpropanoyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one
CID 119951749

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]-4-oxo-4-phenylbutanamide?
The IUPAC name of N-[1-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]-4-oxo-4-phenylbutanamide (CID 42272801) is N-[1-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]-4-oxo-4-phenylbutanamide.
What is the SMILES notation for N-[1-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]-4-oxo-4-phenylbutanamide?
The canonical SMILES for N-[1-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]-4-oxo-4-phenylbutanamide is Cc1cc(C)cc(N2CCN(C(=O)Cn3cc(NC(=O)CCC(=O)c4ccccc4)cn3)CC2=O)c1.
What is the InChIKey of N-[1-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]-4-oxo-4-phenylbutanamide?
The InChIKey is WNCFBSKRIUKQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-19-12-20(2)14-23(13-19)32-11-10-30(17-27(32)36)26(35)18-31-16-22(15-28-31)29-25(34)9-8-24(33)21-6-4-3-5-7-21/h3-7,12-16H,8-11,17-18H2,1-2H3,(H,29,34).
What are the key properties of N-[1-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]-4-oxo-4-phenylbutanamide?
N-[1-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]-4-oxo-4-phenylbutanamide has a molecular weight of 487.56 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]-4-oxo-4-phenylbutanamide is sourced from PubChem (CID 42272801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).