[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(1,4-diazepan-1-yl)methanone

C15H17ClN4O — CID 119414620

IUPAC[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(1,4-diazepan-1-yl)methanone
SMILESO=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCCNCC1
InChIInChI=1S/C15H17ClN4O/c16-12-4-2-11(3-5-12)13-10-14(19-18-13)15(21)20-8-1-6-17-7-9-20/h2-5,10,17H,1,6-9H2,(H,18,19)
InChIKeyMHECSDAIVWMESW-UHFFFAOYSA-N
MW304.78 g/mol
LogP2.17
Rot. Bonds2

About [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(1,4-diazepan-1-yl)methanone

[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(1,4-diazepan-1-yl)methanone (PubChem CID 119414620) has the molecular formula C15H17ClN4O and a molecular weight of 304.78 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(1,4-diazepan-1-yl)methanone
PubChem CID119414620
Molecular FormulaC15H17ClN4O
Molecular Weight304.78 g/mol
Exact Mass304.11
IUPAC Name[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(1,4-diazepan-1-yl)methanone
SMILESO=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCCNCC1
InChIInChI=1S/C15H17ClN4O/c16-12-4-2-11(3-5-12)13-10-14(19-18-13)15(21)20-8-1-6-17-7-9-20/h2-5,10,17H,1,6-9H2,(H,18,19)
InChIKeyMHECSDAIVWMESW-UHFFFAOYSA-N
XLogP2.17
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3-phenyl-1H-pyrazol-5-yl)-piperazin-1-ylmethanone;hydrochloride
CID 119403052
(3-aminopiperidin-1-yl)-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone;hydrochloride
CID 119377654
1-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylic acid
CID 154743582
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(4-methoxypiperidin-1-yl)methanone
CID 56810856
[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-piperazin-1-ylmethanone
CID 119401108
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone
CID 19514994
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 70848800
azepan-1-yl-[3-(3-chlorophenyl)-1H-pyrazol-5-yl]methanone
CID 46920429
(4-chlorophenyl)-[4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone
CID 20910976
[4-(4-chlorophenyl)piperazin-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone
CID 22576732
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone
CID 19514998
1-[4-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 55867230

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(1,4-diazepan-1-yl)methanone?
The IUPAC name of [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(1,4-diazepan-1-yl)methanone (CID 119414620) is [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(1,4-diazepan-1-yl)methanone is O=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCCNCC1.
What is the InChIKey of [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(1,4-diazepan-1-yl)methanone?
The InChIKey is MHECSDAIVWMESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O/c16-12-4-2-11(3-5-12)13-10-14(19-18-13)15(21)20-8-1-6-17-7-9-20/h2-5,10,17H,1,6-9H2,(H,18,19).
What are the key properties of [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(1,4-diazepan-1-yl)methanone?
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(1,4-diazepan-1-yl)methanone has a molecular weight of 304.78 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 119414620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).