(3-chloro-4-pyridinyl)-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone

C18H24ClN5O — CID 138809791

IUPAC(3-chloro-4-pyridinyl)-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone
SMILESCC(CCn1cccn1)N1CCCN(C(=O)c2ccncc2Cl)CC1
InChIInChI=1S/C18H24ClN5O/c1-15(5-11-24-10-2-6-21-24)22-8-3-9-23(13-12-22)18(25)16-4-7-20-14-17(16)19/h2,4,6-7,10,14-15H,3,5,8-9,11-13H2,1H3
InChIKeyYUWYWXLNOBCCMB-UHFFFAOYSA-N
MW361.88 g/mol
LogP2.56
Rot. Bonds5

About (3-chloro-4-pyridinyl)-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone

(3-chloro-4-pyridinyl)-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 138809791) has the molecular formula C18H24ClN5O and a molecular weight of 361.88 g/mol. Its IUPAC name is (3-chloro-4-pyridinyl)-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-pyridinyl)-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone
PubChem CID138809791
Molecular FormulaC18H24ClN5O
Molecular Weight361.88 g/mol
Exact Mass361.17
IUPAC Name(3-chloro-4-pyridinyl)-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone
SMILESCC(CCn1cccn1)N1CCCN(C(=O)c2ccncc2Cl)CC1
InChIInChI=1S/C18H24ClN5O/c1-15(5-11-24-10-2-6-21-24)22-8-3-9-23(13-12-22)18(25)16-4-7-20-14-17(16)19/h2,4,6-7,10,14-15H,3,5,8-9,11-13H2,1H3
InChIKeyYUWYWXLNOBCCMB-UHFFFAOYSA-N
XLogP2.56
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.88
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3-chloro-4-pyridinyl)-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

1-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 138808887
3H-benzimidazol-5-yl-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone
CID 138380513
(3-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 66483588
2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]butanethioamide
CID 66463211
(3-amino-4-pyridinyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 105069851
(4-butan-2-ylpiperazin-1-yl)-(3-fluoro-4-pyridinyl)methanone
CID 105066571
(3-chloro-4-pyridinyl)-[4-[(2-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid
CID 154918701
3-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]propanoic acid
CID 66462597
(3-chloro-4-pyridinyl)-[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]methanone
CID 138382562
methyl 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]acetate
CID 66482573
(3-chloro-4-pyridinyl)-piperazin-1-ylmethanone;dihydrochloride
CID 119402073
(3-chloro-4-pyridinyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 66464424

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-pyridinyl)-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-chloro-4-pyridinyl)-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone (CID 138809791) is (3-chloro-4-pyridinyl)-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-pyridinyl)-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-chloro-4-pyridinyl)-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone is CC(CCn1cccn1)N1CCCN(C(=O)c2ccncc2Cl)CC1.
What is the InChIKey of (3-chloro-4-pyridinyl)-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is YUWYWXLNOBCCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5O/c1-15(5-11-24-10-2-6-21-24)22-8-3-9-23(13-12-22)18(25)16-4-7-20-14-17(16)19/h2,4,6-7,10,14-15H,3,5,8-9,11-13H2,1H3.
What are the key properties of (3-chloro-4-pyridinyl)-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone?
(3-chloro-4-pyridinyl)-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 361.88 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-pyridinyl)-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 138809791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).