(2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one

C18H25N5O — CID 95203227

IUPAC(2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
SMILESCC[C@@H](C(=O)N1CCCN(c2ccnc(C)c2)CC1)n1cccn1
InChIInChI=1S/C18H25N5O/c1-3-17(23-11-4-7-20-23)18(24)22-10-5-9-21(12-13-22)16-6-8-19-15(2)14-16/h4,6-8,11,14,17H,3,5,9-10,12-13H2,1-2H3/t17-/m0/s1
InChIKeyKJEOJDXWBLONBT-KRWDZBQOSA-N
MW327.43 g/mol
LogP2.28
Rot. Bonds4

About (2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one

(2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one (PubChem CID 95203227) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is (2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
PubChem CID95203227
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name(2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
SMILESCC[C@@H](C(=O)N1CCCN(c2ccnc(C)c2)CC1)n1cccn1
InChIInChI=1S/C18H25N5O/c1-3-17(23-11-4-7-20-23)18(24)22-10-5-9-21(12-13-22)16-6-8-19-15(2)14-16/h4,6-8,11,14,17H,3,5,9-10,12-13H2,1-2H3/t17-/m0/s1
InChIKeyKJEOJDXWBLONBT-KRWDZBQOSA-N
XLogP2.28
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-phenyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylbutan-1-one
CID 70733476
1-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 70724830
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
2-methoxy-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 70736871
1-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 91838771
1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 134697138
(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 97154552
6-[4-[(2R)-2-pyrazol-1-ylbutanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 97151006
2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 72853718
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 72842623
N-[(2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide
CID 91785147
[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone
CID 138809548

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one?
The IUPAC name of (2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one (CID 95203227) is (2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one.
What is the SMILES notation for (2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one?
The canonical SMILES for (2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one is CC[C@@H](C(=O)N1CCCN(c2ccnc(C)c2)CC1)n1cccn1.
What is the InChIKey of (2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one?
The InChIKey is KJEOJDXWBLONBT-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H25N5O/c1-3-17(23-11-4-7-20-23)18(24)22-10-5-9-21(12-13-22)16-6-8-19-15(2)14-16/h4,6-8,11,14,17H,3,5,9-10,12-13H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one?
(2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one has a molecular weight of 327.43 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 95203227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).