[3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone

C22H22ClN3O2 — CID 55956800

IUPAC[3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
SMILESCOc1cccc(CC2CCCN2C(=O)c2cc(-c3cccc(Cl)c3)n[nH]2)c1
InChIInChI=1S/C22H22ClN3O2/c1-28-19-9-2-5-15(12-19)11-18-8-4-10-26(18)22(27)21-14-20(24-25-21)16-6-3-7-17(23)13-16/h2-3,5-7,9,12-14,18H,4,8,10-11H2,1H3,(H,24,25)
InChIKeyISBIANXAISPRMA-UHFFFAOYSA-N
MW395.89 g/mol
LogP4.59
Rot. Bonds5

About [3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone

[3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 55956800) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is [3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
PubChem CID55956800
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC Name[3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
SMILESCOc1cccc(CC2CCCN2C(=O)c2cc(-c3cccc(Cl)c3)n[nH]2)c1
InChIInChI=1S/C22H22ClN3O2/c1-28-19-9-2-5-15(12-19)11-18-8-4-10-26(18)22(27)21-14-20(24-25-21)16-6-3-7-17(23)13-16/h2-3,5-7,9,12-14,18H,4,8,10-11H2,1H3,(H,24,25)
InChIKeyISBIANXAISPRMA-UHFFFAOYSA-N
XLogP4.59
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-1H-pyridin-4-one
CID 136562658
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 70715141
[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 55956927
[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone
CID 97014540
(2-chloroquinolin-6-yl)-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 55957054
(4,5-dibromothiophen-2-yl)-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 55897514
[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568719
(4-chlorophenyl)-[4-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone
CID 20910980
[3-(3-chlorophenyl)-1H-pyrazol-5-yl]-(3-methylpiperidin-1-yl)methanone
CID 46446368
N-[3-acetamido-5-[2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]phenyl]acetamide
CID 55955262
[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 55897655
[(2R)-2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
CID 97313584

Frequently Asked Questions

What is the IUPAC name of [3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone (CID 55956800) is [3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone is COc1cccc(CC2CCCN2C(=O)c2cc(-c3cccc(Cl)c3)n[nH]2)c1.
What is the InChIKey of [3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is ISBIANXAISPRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c1-28-19-9-2-5-15(12-19)11-18-8-4-10-26(18)22(27)21-14-20(24-25-21)16-6-3-7-17(23)13-16/h2-3,5-7,9,12-14,18H,4,8,10-11H2,1H3,(H,24,25).
What are the key properties of [3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone?
[3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 395.89 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 55956800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).