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

C25H29ClN4O3 — CID 91904660

IUPAC[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-diethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)N2CCCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)CC2)cc1OCC
InChIInChI=1S/C25H29ClN4O3/c1-3-32-22-11-8-19(16-23(22)33-4-2)25(31)30-13-5-12-29(14-15-30)24-17-21(27-28-24)18-6-9-20(26)10-7-18/h6-11,16-17H,3-5,12-15H2,1-2H3,(H,27,28)
InChIKeyIKLIMTWLWQTUCH-UHFFFAOYSA-N
MW468.99 g/mol
LogP4.88
Rot. Bonds7

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

[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-diethoxyphenyl)methanone (PubChem CID 91904660) has the molecular formula C25H29ClN4O3 and a molecular weight of 468.99 g/mol. Its IUPAC name is [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-diethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-diethoxyphenyl)methanone
PubChem CID91904660
Molecular FormulaC25H29ClN4O3
Molecular Weight468.99 g/mol
Exact Mass468.19
IUPAC Name[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-diethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)N2CCCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)CC2)cc1OCC
InChIInChI=1S/C25H29ClN4O3/c1-3-32-22-11-8-19(16-23(22)33-4-2)25(31)30-13-5-12-29(14-15-30)24-17-21(27-28-24)18-6-9-20(26)10-7-18/h6-11,16-17H,3-5,12-15H2,1-2H3,(H,27,28)
InChIKeyIKLIMTWLWQTUCH-UHFFFAOYSA-N
XLogP4.88
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.99
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 91904675
(4-ethoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 53180939
(3,4-dimethoxyphenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
CID 91904721
(3,4-difluorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
CID 91887668
[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 91887616
(3-fluoro-4-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 91904651
(3-bromophenyl)-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]methanone
CID 75527324
[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 91887630
(5-chloro-2-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 75527188
4-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carbonyl]benzonitrile
CID 75527295
[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 91887606
2-(4-chlorophenyl)-6-[4-(3,4-diethoxybenzoyl)piperazin-1-yl]pyridazin-3-one
CID 53081894

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-diethoxyphenyl)methanone?
The IUPAC name of [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-diethoxyphenyl)methanone (CID 91904660) is [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-diethoxyphenyl)methanone.
What is the SMILES notation for [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-diethoxyphenyl)methanone?
The canonical SMILES for [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-diethoxyphenyl)methanone is CCOc1ccc(C(=O)N2CCCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)CC2)cc1OCC.
What is the InChIKey of [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-diethoxyphenyl)methanone?
The InChIKey is IKLIMTWLWQTUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O3/c1-3-32-22-11-8-19(16-23(22)33-4-2)25(31)30-13-5-12-29(14-15-30)24-17-21(27-28-24)18-6-9-20(26)10-7-18/h6-11,16-17H,3-5,12-15H2,1-2H3,(H,27,28).
What are the key properties of [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-diethoxyphenyl)methanone?
[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-diethoxyphenyl)methanone has a molecular weight of 468.99 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-diethoxyphenyl)methanone is sourced from PubChem (CID 91904660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).