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

C22H24N4O2 — CID 53180949

IUPAC(3-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCCN(c3cc(-c4ccccc4)[nH]n3)CC2)c1
InChIInChI=1S/C22H24N4O2/c1-28-19-10-5-9-18(15-19)22(27)26-12-6-11-25(13-14-26)21-16-20(23-24-21)17-7-3-2-4-8-17/h2-5,7-10,15-16H,6,11-14H2,1H3,(H,23,24)
InChIKeyNDLWRAFRELEWSK-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.44
Rot. Bonds4

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

(3-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 53180949) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is (3-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
PubChem CID53180949
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name(3-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCCN(c3cc(-c4ccccc4)[nH]n3)CC2)c1
InChIInChI=1S/C22H24N4O2/c1-28-19-10-5-9-18(15-19)22(27)26-12-6-11-25(13-14-26)21-16-20(23-24-21)17-7-3-2-4-8-17/h2-5,7-10,15-16H,6,11-14H2,1H3,(H,23,24)
InChIKeyNDLWRAFRELEWSK-UHFFFAOYSA-N
XLogP3.44
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-fluoro-4-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 91904651
(3,4-dimethoxyphenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
CID 91904721
(4-ethoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 53180939
(3-bromophenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]methanone
CID 91914523
2-(4-methoxyphenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone
CID 91887600
(3-methoxyphenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134802467
(3-methoxyphenyl)-[4-(6-methyl-2-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 86797191
(5-chloro-2-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 75527188
3-methoxy-N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-4-yl]benzamide
CID 75528481
2-phenyl-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]propan-1-one
CID 91904652
[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 91887616
2-(4-methoxyphenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]ethanone
CID 75527219

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone (CID 53180949) is (3-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone is COc1cccc(C(=O)N2CCCN(c3cc(-c4ccccc4)[nH]n3)CC2)c1.
What is the InChIKey of (3-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is NDLWRAFRELEWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-28-19-10-5-9-18(15-19)22(27)26-12-6-11-25(13-14-26)21-16-20(23-24-21)17-7-3-2-4-8-17/h2-5,7-10,15-16H,6,11-14H2,1H3,(H,23,24).
What are the key properties of (3-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone?
(3-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 376.46 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 53180949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).