4-oxo-N-[1-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]pyrazol-4-yl]-4-phenylbutanamide

C26H29N5O3 — CID 42170925

IUPAC4-oxo-N-[1-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]pyrazol-4-yl]-4-phenylbutanamide
SMILESO=C(CCC(=O)c1ccccc1)Nc1cnn(CC(=O)N2CCCN(c3ccccc3)CC2)c1
InChIInChI=1S/C26H29N5O3/c32-24(21-8-3-1-4-9-21)12-13-25(33)28-22-18-27-31(19-22)20-26(34)30-15-7-14-29(16-17-30)23-10-5-2-6-11-23/h1-6,8-11,18-19H,7,12-17,20H2,(H,28,33)
InChIKeyPTBVWCUVPFFRFN-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.22
Rot. Bonds8

About 4-oxo-N-[1-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]pyrazol-4-yl]-4-phenylbutanamide

4-oxo-N-[1-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]pyrazol-4-yl]-4-phenylbutanamide (PubChem CID 42170925) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-oxo-N-[1-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]pyrazol-4-yl]-4-phenylbutanamide.

Molecular Properties

Compound Name4-oxo-N-[1-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]pyrazol-4-yl]-4-phenylbutanamide
PubChem CID42170925
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name4-oxo-N-[1-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]pyrazol-4-yl]-4-phenylbutanamide
SMILESO=C(CCC(=O)c1ccccc1)Nc1cnn(CC(=O)N2CCCN(c3ccccc3)CC2)c1
InChIInChI=1S/C26H29N5O3/c32-24(21-8-3-1-4-9-21)12-13-25(33)28-22-18-27-31(19-22)20-26(34)30-15-7-14-29(16-17-30)23-10-5-2-6-11-23/h1-6,8-11,18-19H,7,12-17,20H2,(H,28,33)
InChIKeyPTBVWCUVPFFRFN-UHFFFAOYSA-N
XLogP3.22
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]-4-oxo-4-phenylbutanamide
CID 42272801
N-[1-[2-[4-(5-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-2-oxoethyl]pyrazol-4-yl]-3-phenoxypropanamide
CID 171654812
N-[1-[2-(2,2-diphenylethylamino)-2-oxoethyl]pyrazol-4-yl]-4-oxo-4-phenylbutanamide
CID 42482651
N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-4-oxo-4-phenylbutanamide
CID 121016948
N-[1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]acetamide
CID 146135268
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 21070969
1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one
CID 110873769
3-amino-N-[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]-3-phenylpropanamide;hydrochloride
CID 119951973
2-[4-(4-oxo-4-phenylbutanoyl)piperazin-1-yl]-N-phenylacetamide
CID 34435067
1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
CID 110873765
4-amino-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one;dihydrochloride
CID 119860823
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[1-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]pyrazol-4-yl]-4-phenylbutanamide?
The IUPAC name of 4-oxo-N-[1-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]pyrazol-4-yl]-4-phenylbutanamide (CID 42170925) is 4-oxo-N-[1-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]pyrazol-4-yl]-4-phenylbutanamide.
What is the SMILES notation for 4-oxo-N-[1-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]pyrazol-4-yl]-4-phenylbutanamide?
The canonical SMILES for 4-oxo-N-[1-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]pyrazol-4-yl]-4-phenylbutanamide is O=C(CCC(=O)c1ccccc1)Nc1cnn(CC(=O)N2CCCN(c3ccccc3)CC2)c1.
What is the InChIKey of 4-oxo-N-[1-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]pyrazol-4-yl]-4-phenylbutanamide?
The InChIKey is PTBVWCUVPFFRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c32-24(21-8-3-1-4-9-21)12-13-25(33)28-22-18-27-31(19-22)20-26(34)30-15-7-14-29(16-17-30)23-10-5-2-6-11-23/h1-6,8-11,18-19H,7,12-17,20H2,(H,28,33).
What are the key properties of 4-oxo-N-[1-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]pyrazol-4-yl]-4-phenylbutanamide?
4-oxo-N-[1-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]pyrazol-4-yl]-4-phenylbutanamide has a molecular weight of 459.55 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[1-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]pyrazol-4-yl]-4-phenylbutanamide is sourced from PubChem (CID 42170925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).