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

C22H23ClN4O2 — CID 91887616

IUPAC[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1CCCN(c2cc(-c3ccc(Cl)cc3)[nH]n2)CC1
InChIInChI=1S/C22H23ClN4O2/c1-29-20-6-3-2-5-18(20)22(28)27-12-4-11-26(13-14-27)21-15-19(24-25-21)16-7-9-17(23)10-8-16/h2-3,5-10,15H,4,11-14H2,1H3,(H,24,25)
InChIKeyJLGDZQIJRLYUCU-UHFFFAOYSA-N
MW410.91 g/mol
LogP4.09
Rot. Bonds4

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

[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 91887616) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
PubChem CID91887616
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC Name[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1CCCN(c2cc(-c3ccc(Cl)cc3)[nH]n2)CC1
InChIInChI=1S/C22H23ClN4O2/c1-29-20-6-3-2-5-18(20)22(28)27-12-4-11-26(13-14-27)21-15-19(24-25-21)16-7-9-17(23)10-8-16/h2-3,5-10,15H,4,11-14H2,1H3,(H,24,25)
InChIKeyJLGDZQIJRLYUCU-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

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Related Compounds

[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
(3-fluoro-4-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 91904651
[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-diethoxyphenyl)methanone
CID 91904660
[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 91887606
(3,4-dimethoxyphenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
CID 91904721
[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 91904675
(3-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 53180949
(4-chloro-2-methoxyphenyl)-[4-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperazin-1-yl]methanone
CID 75527424
(3,4-difluorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
CID 91887668
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 967184
(4-chlorophenyl)-[4-(2-methoxybenzoyl)piperazin-1-yl]methanone
CID 46555244

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone (CID 91887616) is [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)N1CCCN(c2cc(-c3ccc(Cl)cc3)[nH]n2)CC1.
What is the InChIKey of [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone?
The InChIKey is JLGDZQIJRLYUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c1-29-20-6-3-2-5-18(20)22(28)27-12-4-11-26(13-14-27)21-15-19(24-25-21)16-7-9-17(23)10-8-16/h2-3,5-10,15H,4,11-14H2,1H3,(H,24,25).
What are the key properties of [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone?
[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(2-methoxyphenyl)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 [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 91887616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).