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

C23H25ClN4O3 — CID 91887630

IUPAC[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(2,3-dimethoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)CC2)c1OC
InChIInChI=1S/C23H25ClN4O3/c1-30-20-6-3-5-18(22(20)31-2)23(29)28-12-4-11-27(13-14-28)21-15-19(25-26-21)16-7-9-17(24)10-8-16/h3,5-10,15H,4,11-14H2,1-2H3,(H,25,26)
InChIKeyGNSOHLNTWYTIFT-UHFFFAOYSA-N
MW440.93 g/mol
LogP4.10
Rot. Bonds5

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

[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(2,3-dimethoxyphenyl)methanone (PubChem CID 91887630) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol. Its IUPAC name is [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(2,3-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(2,3-dimethoxyphenyl)methanone
PubChem CID91887630
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC Name[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(2,3-dimethoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)CC2)c1OC
InChIInChI=1S/C23H25ClN4O3/c1-30-20-6-3-5-18(22(20)31-2)23(29)28-12-4-11-27(13-14-28)21-15-19(25-26-21)16-7-9-17(24)10-8-16/h3,5-10,15H,4,11-14H2,1-2H3,(H,25,26)
InChIKeyGNSOHLNTWYTIFT-UHFFFAOYSA-N
XLogP4.10
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 54.10
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]-(2-methoxyphenyl)methanone
CID 91887616
(5-chloro-2-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 75527188
N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-2,3-dimethoxybenzamide
CID 99741524
[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-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-[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
(3-bromophenyl)-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]methanone
CID 75527324
(3,4-difluorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
CID 91887668
(4-chloro-2-methoxyphenyl)-[4-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperazin-1-yl]methanone
CID 75527424

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(2,3-dimethoxyphenyl)methanone?
The IUPAC name of [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(2,3-dimethoxyphenyl)methanone (CID 91887630) is [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(2,3-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(2,3-dimethoxyphenyl)methanone?
The canonical SMILES for [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(2,3-dimethoxyphenyl)methanone is COc1cccc(C(=O)N2CCCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)CC2)c1OC.
What is the InChIKey of [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(2,3-dimethoxyphenyl)methanone?
The InChIKey is GNSOHLNTWYTIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3/c1-30-20-6-3-5-18(22(20)31-2)23(29)28-12-4-11-27(13-14-28)21-15-19(25-26-21)16-7-9-17(24)10-8-16/h3,5-10,15H,4,11-14H2,1-2H3,(H,25,26).
What are the key properties of [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(2,3-dimethoxyphenyl)methanone?
[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(2,3-dimethoxyphenyl)methanone has a molecular weight of 440.93 g/mol, XLogP of 4.10, 5 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]-(2,3-dimethoxyphenyl)methanone is sourced from PubChem (CID 91887630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).