2-(4-chloropyrazol-1-yl)-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone

C16H18ClN3O — CID 50747286

IUPAC2-(4-chloropyrazol-1-yl)-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone
SMILESCc1cccc(C2CCCN2C(=O)Cn2cc(Cl)cn2)c1
InChIInChI=1S/C16H18ClN3O/c1-12-4-2-5-13(8-12)15-6-3-7-20(15)16(21)11-19-10-14(17)9-18-19/h2,4-5,8-10,15H,3,6-7,11H2,1H3
InChIKeyZKQOBAZNLFDPLR-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.21
Rot. Bonds3

About 2-(4-chloropyrazol-1-yl)-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone

2-(4-chloropyrazol-1-yl)-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 50747286) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 2-(4-chloropyrazol-1-yl)-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloropyrazol-1-yl)-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone
PubChem CID50747286
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name2-(4-chloropyrazol-1-yl)-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone
SMILESCc1cccc(C2CCCN2C(=O)Cn2cc(Cl)cn2)c1
InChIInChI=1S/C16H18ClN3O/c1-12-4-2-5-13(8-12)15-6-3-7-20(15)16(21)11-19-10-14(17)9-18-19/h2,4-5,8-10,15H,3,6-7,11H2,1H3
InChIKeyZKQOBAZNLFDPLR-UHFFFAOYSA-N
XLogP3.21
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone
CID 166174148
2-(1-hydroxyethenylamino)-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone
CID 166775775
3-(methylamino)-1-[2-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 83629742
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 94589847
1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 94589837
[(1S,2R)-2-(3-methylphenyl)cyclopropyl]-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 129427757
N-[[6-[1-[2-(4-methylpyrazol-1-yl)acetyl]pyrrolidin-2-yl]-2-pyridinyl]methyl]acetamide
CID 110107796
3,3-dimethyl-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentane-1,2-dione
CID 130438738
[2-(3-methylphenyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120924039
(2R)-N-(3-chloro-4-fluorophenyl)-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 51856550
4-amino-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one
CID 119328740
N-methyl-5-[(2R)-2-(3-methylphenyl)azepan-1-yl]-5-oxopentanamide
CID 99698305

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloropyrazol-1-yl)-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-chloropyrazol-1-yl)-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone (CID 50747286) is 2-(4-chloropyrazol-1-yl)-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloropyrazol-1-yl)-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chloropyrazol-1-yl)-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone is Cc1cccc(C2CCCN2C(=O)Cn2cc(Cl)cn2)c1.
What is the InChIKey of 2-(4-chloropyrazol-1-yl)-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is ZKQOBAZNLFDPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-12-4-2-5-13(8-12)15-6-3-7-20(15)16(21)11-19-10-14(17)9-18-19/h2,4-5,8-10,15H,3,6-7,11H2,1H3.
What are the key properties of 2-(4-chloropyrazol-1-yl)-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone?
2-(4-chloropyrazol-1-yl)-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 303.79 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloropyrazol-1-yl)-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 50747286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).