1,4-diazepan-1-yl-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methanone

C23H26N4O2 — CID 119417182

IUPAC1,4-diazepan-1-yl-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methanone
SMILESCOc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)N2CCCNCC2)c1
InChIInChI=1S/C23H26N4O2/c1-17-7-9-19(10-8-17)27-16-21(23(28)26-13-4-11-24-12-14-26)22(25-27)18-5-3-6-20(15-18)29-2/h3,5-10,15-16,24H,4,11-14H2,1-2H3
InChIKeyKHUKCWAQCZTWHK-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.29
Rot. Bonds4

About 1,4-diazepan-1-yl-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methanone

1,4-diazepan-1-yl-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methanone (PubChem CID 119417182) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methanone
PubChem CID119417182
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name1,4-diazepan-1-yl-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methanone
SMILESCOc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)N2CCCNCC2)c1
InChIInChI=1S/C23H26N4O2/c1-17-7-9-19(10-8-17)27-16-21(23(28)26-13-4-11-24-12-14-26)22(25-27)18-5-3-6-20(15-18)29-2/h3,5-10,15-16,24H,4,11-14H2,1-2H3
InChIKeyKHUKCWAQCZTWHK-UHFFFAOYSA-N
XLogP3.29
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-diazepan-1-yl-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride
CID 119417117
[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 26245495
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methanone
CID 27660802
[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55849759
[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone
CID 119416124
[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 43040236
[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 43002761
[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200834
[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 46510457
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-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200826

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methanone (CID 119417182) is 1,4-diazepan-1-yl-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methanone is COc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)N2CCCNCC2)c1.
What is the InChIKey of 1,4-diazepan-1-yl-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methanone?
The InChIKey is KHUKCWAQCZTWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-17-7-9-19(10-8-17)27-16-21(23(28)26-13-4-11-24-12-14-26)22(25-27)18-5-3-6-20(15-18)29-2/h3,5-10,15-16,24H,4,11-14H2,1-2H3.
What are the key properties of 1,4-diazepan-1-yl-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methanone?
1,4-diazepan-1-yl-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methanone has a molecular weight of 390.49 g/mol, XLogP of 3.29, 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-(4-methylphenyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 119417182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).