(3-chloro-4-ethoxy-5-methoxyphenyl)-[(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]methanone

C21H28ClN3O3 — CID 100668262

IUPAC(3-chloro-4-ethoxy-5-methoxyphenyl)-[(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]methanone
SMILESCCOc1c(Cl)cc(C(=O)N2CCCCC[C@@H]2c2c(C)n[nH]c2C)cc1OC
InChIInChI=1S/C21H28ClN3O3/c1-5-28-20-16(22)11-15(12-18(20)27-4)21(26)25-10-8-6-7-9-17(25)19-13(2)23-24-14(19)3/h11-12,17H,5-10H2,1-4H3,(H,23,24)/t17-/m1/s1
InChIKeyOKSHZXOMAIRBLR-QGZVFWFLSA-N
MW405.93 g/mol
LogP4.84
Rot. Bonds5

About (3-chloro-4-ethoxy-5-methoxyphenyl)-[(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]methanone

(3-chloro-4-ethoxy-5-methoxyphenyl)-[(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]methanone (PubChem CID 100668262) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is (3-chloro-4-ethoxy-5-methoxyphenyl)-[(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-ethoxy-5-methoxyphenyl)-[(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]methanone
PubChem CID100668262
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC Name(3-chloro-4-ethoxy-5-methoxyphenyl)-[(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]methanone
SMILESCCOc1c(Cl)cc(C(=O)N2CCCCC[C@@H]2c2c(C)n[nH]c2C)cc1OC
InChIInChI=1S/C21H28ClN3O3/c1-5-28-20-16(22)11-15(12-18(20)27-4)21(26)25-10-8-6-7-9-17(25)19-13(2)23-24-14(19)3/h11-12,17H,5-10H2,1-4H3,(H,23,24)/t17-/m1/s1
InChIKeyOKSHZXOMAIRBLR-QGZVFWFLSA-N
XLogP4.84
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-ethoxy-5-methoxybenzoyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 134045871
1-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427120
1-(3-chloro-4-ethoxy-5-methoxybenzoyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 167837907
[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
CID 75499342
(3-chloro-4-ethoxy-5-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 78768166
5-(2,5-dimethylphenoxy)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]pentan-1-one
CID 86769799
(3-chloro-5-methoxy-4-propoxyphenyl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46636899
1-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]piperidine-2-carboxamide
CID 112758761
2-[2-chloro-6-methoxy-4-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenoxy]acetamide
CID 43045600
ethyl (3R)-1-(3-chloro-4,5-dimethoxybenzoyl)piperidine-3-carboxylate
CID 30880442
(3-chloro-4,5-dimethoxyphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 55714352
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-1-carboxamide
CID 84595420

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-ethoxy-5-methoxyphenyl)-[(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]methanone?
The IUPAC name of (3-chloro-4-ethoxy-5-methoxyphenyl)-[(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]methanone (CID 100668262) is (3-chloro-4-ethoxy-5-methoxyphenyl)-[(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-ethoxy-5-methoxyphenyl)-[(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]methanone?
The canonical SMILES for (3-chloro-4-ethoxy-5-methoxyphenyl)-[(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]methanone is CCOc1c(Cl)cc(C(=O)N2CCCCC[C@@H]2c2c(C)n[nH]c2C)cc1OC.
What is the InChIKey of (3-chloro-4-ethoxy-5-methoxyphenyl)-[(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]methanone?
The InChIKey is OKSHZXOMAIRBLR-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H28ClN3O3/c1-5-28-20-16(22)11-15(12-18(20)27-4)21(26)25-10-8-6-7-9-17(25)19-13(2)23-24-14(19)3/h11-12,17H,5-10H2,1-4H3,(H,23,24)/t17-/m1/s1.
What are the key properties of (3-chloro-4-ethoxy-5-methoxyphenyl)-[(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]methanone?
(3-chloro-4-ethoxy-5-methoxyphenyl)-[(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]methanone has a molecular weight of 405.93 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-ethoxy-5-methoxyphenyl)-[(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]methanone is sourced from PubChem (CID 100668262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).