1,4-diazepan-1-yl-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride

C22H25ClN4O2 — CID 119417117

IUPAC1,4-diazepan-1-yl-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCCNCC2)c1.Cl
InChIInChI=1S/C22H24N4O2.ClH/c1-28-19-10-5-7-17(15-19)21-20(22(27)25-13-6-11-23-12-14-25)16-26(24-21)18-8-3-2-4-9-18;/h2-5,7-10,15-16,23H,6,11-14H2,1H3;1H
InChIKeyXAMKKBPWJRQRGN-UHFFFAOYSA-N
MW412.92 g/mol
LogP3.41
Rot. Bonds4

About 1,4-diazepan-1-yl-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride

1,4-diazepan-1-yl-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride (PubChem CID 119417117) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride
PubChem CID119417117
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC Name1,4-diazepan-1-yl-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCCNCC2)c1.Cl
InChIInChI=1S/C22H24N4O2.ClH/c1-28-19-10-5-7-17(15-19)21-20(22(27)25-13-6-11-23-12-14-25)16-26(24-21)18-8-3-2-4-9-18;/h2-5,7-10,15-16,23H,6,11-14H2,1H3;1H
InChIKeyXAMKKBPWJRQRGN-UHFFFAOYSA-N
XLogP3.41
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-diazepan-1-yl-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methanone
CID 119417182
[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 43002761
[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone
CID 119416124
1-[4-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 52573416
(1,3-diphenylpyrazol-4-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574762
[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-piperazin-1-ylmethanone
CID 119402162
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200826
(3S)-1-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124693422
1-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 46664061
N,N-diethyl-4-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazine-1-sulfonamide
CID 24598452
[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 112793080
[(2S)-2-ethylmorpholin-4-yl]-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
CID 38002651

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride?
The IUPAC name of 1,4-diazepan-1-yl-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride (CID 119417117) is 1,4-diazepan-1-yl-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for 1,4-diazepan-1-yl-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride?
The canonical SMILES for 1,4-diazepan-1-yl-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride is COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCCNCC2)c1.Cl.
What is the InChIKey of 1,4-diazepan-1-yl-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride?
The InChIKey is XAMKKBPWJRQRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2.ClH/c1-28-19-10-5-7-17(15-19)21-20(22(27)25-13-6-11-23-12-14-25)16-26(24-21)18-8-3-2-4-9-18;/h2-5,7-10,15-16,23H,6,11-14H2,1H3;1H.
What are the key properties of 1,4-diazepan-1-yl-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride?
1,4-diazepan-1-yl-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride has a molecular weight of 412.92 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 119417117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).