2-(4-benzyl-1,4-diazepan-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide

C26H33N5O2 — CID 55506223

IUPAC2-(4-benzyl-1,4-diazepan-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
SMILESCc1c(NC(=O)C(C)N2CCCN(Cc3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H33N5O2/c1-20-24(26(33)31(28(20)3)23-13-8-5-9-14-23)27-25(32)21(2)30-16-10-15-29(17-18-30)19-22-11-6-4-7-12-22/h4-9,11-14,21H,10,15-19H2,1-3H3,(H,27,32)
InChIKeyBNMLTYWAMBJVES-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.02
Rot. Bonds6

About 2-(4-benzyl-1,4-diazepan-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide

2-(4-benzyl-1,4-diazepan-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide (PubChem CID 55506223) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 2-(4-benzyl-1,4-diazepan-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name2-(4-benzyl-1,4-diazepan-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
PubChem CID55506223
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name2-(4-benzyl-1,4-diazepan-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
SMILESCc1c(NC(=O)C(C)N2CCCN(Cc3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H33N5O2/c1-20-24(26(33)31(28(20)3)23-13-8-5-9-14-23)27-25(32)21(2)30-16-10-15-29(17-18-30)19-22-11-6-4-7-12-22/h4-9,11-14,21H,10,15-19H2,1-3H3,(H,27,32)
InChIKeyBNMLTYWAMBJVES-UHFFFAOYSA-N
XLogP3.02
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 4583375
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-methylphenyl)propanamide
CID 55506004
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 45479078
(2S)-2-(4-benzylpiperazin-1-yl)-N-cyclopentylpropanamide
CID 2410459
2-[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetic acid
CID 2125351
2-(4-benzylpiperazin-1-yl)propanehydrazide
CID 63569395
(2S)-2-(4-benzylpiperazin-1-yl)-N-cyclohexylpropanamide
CID 51613241
2-(4-benzyl-1,4-diazepan-1-yl)-N-(cyclohexylcarbamoyl)propanamide
CID 55511454
2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-phenylpropanamide
CID 55498344
2-(4-benzylpiperazin-1-yl)-N-(3-methylphenyl)propanamide
CID 42858680
(2R)-2-(4-benzylpiperazin-1-yl)-N-(2,4-dimethylphenyl)propanamide
CID 9275187
(2R)-2-(4-benzylpiperazin-1-yl)-N-(2,5-dichlorophenyl)propanamide
CID 2690189

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
The IUPAC name of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide (CID 55506223) is 2-(4-benzyl-1,4-diazepan-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide.
What is the SMILES notation for 2-(4-benzyl-1,4-diazepan-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
The canonical SMILES for 2-(4-benzyl-1,4-diazepan-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide is Cc1c(NC(=O)C(C)N2CCCN(Cc3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
The InChIKey is BNMLTYWAMBJVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-20-24(26(33)31(28(20)3)23-13-8-5-9-14-23)27-25(32)21(2)30-16-10-15-29(17-18-30)19-22-11-6-4-7-12-22/h4-9,11-14,21H,10,15-19H2,1-3H3,(H,27,32).
What are the key properties of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
2-(4-benzyl-1,4-diazepan-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide has a molecular weight of 447.58 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-1,4-diazepan-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide is sourced from PubChem (CID 55506223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).