(5-chloro-2-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone

C22H23ClN4O2 — CID 75527188

IUPAC(5-chloro-2-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCCN(c2cc(-c3ccccc3)[nH]n2)CC1
InChIInChI=1S/C22H23ClN4O2/c1-29-20-9-8-17(23)14-18(20)22(28)27-11-5-10-26(12-13-27)21-15-19(24-25-21)16-6-3-2-4-7-16/h2-4,6-9,14-15H,5,10-13H2,1H3,(H,24,25)
InChIKeyQJQYLMYJLZNMHQ-UHFFFAOYSA-N
MW410.91 g/mol
LogP4.09
Rot. Bonds4

About (5-chloro-2-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone

(5-chloro-2-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 75527188) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
PubChem CID75527188
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC Name(5-chloro-2-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCCN(c2cc(-c3ccccc3)[nH]n2)CC1
InChIInChI=1S/C22H23ClN4O2/c1-29-20-9-8-17(23)14-18(20)22(28)27-11-5-10-26(12-13-27)21-15-19(24-25-21)16-6-3-2-4-7-16/h2-4,6-9,14-15H,5,10-13H2,1H3,(H,24,25)
InChIKeyQJQYLMYJLZNMHQ-UHFFFAOYSA-N
XLogP4.09
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5-chloro-2-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 91887616
[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 91887630
(3-fluoro-4-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 91904651
(3-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 53180949
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone
CID 108546198
(3,4-dimethoxyphenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
CID 91904721
(5-chloro-2-methoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748492
[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-diethoxyphenyl)methanone
CID 91904660
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone
CID 108546172
(2-chloro-4-fluorophenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]methanone
CID 91904740
(4-chloro-2-methoxyphenyl)-[4-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperazin-1-yl]methanone
CID 75527424
(4-ethoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 53180939

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-chloro-2-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone (CID 75527188) is (5-chloro-2-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-chloro-2-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone is COc1ccc(Cl)cc1C(=O)N1CCCN(c2cc(-c3ccccc3)[nH]n2)CC1.
What is the InChIKey of (5-chloro-2-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is QJQYLMYJLZNMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c1-29-20-9-8-17(23)14-18(20)22(28)27-11-5-10-26(12-13-27)21-15-19(24-25-21)16-6-3-2-4-7-16/h2-4,6-9,14-15H,5,10-13H2,1H3,(H,24,25).
What are the key properties of (5-chloro-2-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone?
(5-chloro-2-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 410.91 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 75527188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).