(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone

C17H21ClN4O — CID 78769460

IUPAC(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)N1CCCN(C)CC1
InChIInChI=1S/C17H21ClN4O/c1-13-15(17(23)21-10-6-9-20(2)11-12-21)16(18)22(19-13)14-7-4-3-5-8-14/h3-5,7-8H,6,9-12H2,1-2H3
InChIKeyBNKXGEFHEGQDHY-UHFFFAOYSA-N
MW332.83 g/mol
LogP2.61
Rot. Bonds2

About (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone

(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 78769460) has the molecular formula C17H21ClN4O and a molecular weight of 332.83 g/mol. Its IUPAC name is (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID78769460
Molecular FormulaC17H21ClN4O
Molecular Weight332.83 g/mol
Exact Mass332.14
IUPAC Name(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)N1CCCN(C)CC1
InChIInChI=1S/C17H21ClN4O/c1-13-15(17(23)21-10-6-9-20(2)11-12-21)16(18)22(19-13)14-7-4-3-5-8-14/h3-5,7-8H,6,9-12H2,1-2H3
InChIKeyBNKXGEFHEGQDHY-UHFFFAOYSA-N
XLogP2.61
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone
CID 86958432
(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-(4-methylpiperazin-1-yl)methanone
CID 20892633
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78804335
azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
CID 9036569
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanone
CID 60593358
N-[1-(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-N-methylacetamide
CID 60591215
[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769617
ethyl 1-(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)piperidine-4-carboxylate
CID 4808931
1-[4-(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 55810437
[4-(benzenesulfonyl)piperazin-1-yl]-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methanone
CID 27509662
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 27808374
[1-(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 25473179

Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone (CID 78769460) is (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone is Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N1CCCN(C)CC1.
What is the InChIKey of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is BNKXGEFHEGQDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-13-15(17(23)21-10-6-9-20(2)11-12-21)16(18)22(19-13)14-7-4-3-5-8-14/h3-5,7-8H,6,9-12H2,1-2H3.
What are the key properties of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 332.83 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 78769460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).