1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one

C21H30N4O — CID 72842623

IUPAC1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
SMILESCCC(C(=O)N1CCCN(CCCc2ccccc2)CC1)n1cccn1
InChIInChI=1S/C21H30N4O/c1-2-20(25-16-7-12-22-25)21(26)24-15-8-14-23(17-18-24)13-6-11-19-9-4-3-5-10-19/h3-5,7,9-10,12,16,20H,2,6,8,11,13-15,17-18H2,1H3
InChIKeyCTULAMJAKBZWOX-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.00
Rot. Bonds7

About 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one

1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one (PubChem CID 72842623) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
PubChem CID72842623
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
SMILESCCC(C(=O)N1CCCN(CCCc2ccccc2)CC1)n1cccn1
InChIInChI=1S/C21H30N4O/c1-2-20(25-16-7-12-22-25)21(26)24-15-8-14-23(17-18-24)13-6-11-19-9-4-3-5-10-19/h3-5,7,9-10,12,16,20H,2,6,8,11,13-15,17-18H2,1H3
InChIKeyCTULAMJAKBZWOX-UHFFFAOYSA-N
XLogP3.00
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 134697138
2-amino-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butan-1-one;hydrochloride
CID 75449499
1-(4-phenyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylbutan-1-one
CID 70733476
1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 70781977
7-[[4-(2-pyrazol-1-ylbutanoyl)-1,4-diazepan-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 134701643
(2R)-2-phenyl-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one
CID 95985415
(2R)-1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 97130710
(2S)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenyl-2-pyrazol-1-ylethanone
CID 94806182
2-pyrazol-1-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]butan-1-one
CID 138807835
tert-butyl N-[(2R)-1-oxo-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propan-2-yl]carbamate
CID 52854706
(2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 95203227
5-[(2R)-2-pyrazol-1-ylbutanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 95131504

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one?
The IUPAC name of 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one (CID 72842623) is 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one.
What is the SMILES notation for 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one?
The canonical SMILES for 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one is CCC(C(=O)N1CCCN(CCCc2ccccc2)CC1)n1cccn1.
What is the InChIKey of 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one?
The InChIKey is CTULAMJAKBZWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-2-20(25-16-7-12-22-25)21(26)24-15-8-14-23(17-18-24)13-6-11-19-9-4-3-5-10-19/h3-5,7,9-10,12,16,20H,2,6,8,11,13-15,17-18H2,1H3.
What are the key properties of 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one?
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one has a molecular weight of 354.50 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 72842623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).