(4-chloro-1-ethylpyrazol-5-yl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone

C17H20ClN3O — CID 50747396

IUPAC(4-chloro-1-ethylpyrazol-5-yl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone
SMILESCCn1ncc(Cl)c1C(=O)N1CCCC1c1ccccc1C
InChIInChI=1S/C17H20ClN3O/c1-3-21-16(14(18)11-19-21)17(22)20-10-6-9-15(20)13-8-5-4-7-12(13)2/h4-5,7-8,11,15H,3,6,9-10H2,1-2H3
InChIKeyTYAONRZADHLOTN-UHFFFAOYSA-N
MW317.82 g/mol
LogP3.84
Rot. Bonds3

About (4-chloro-1-ethylpyrazol-5-yl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone

(4-chloro-1-ethylpyrazol-5-yl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone (PubChem CID 50747396) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is (4-chloro-1-ethylpyrazol-5-yl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1-ethylpyrazol-5-yl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone
PubChem CID50747396
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name(4-chloro-1-ethylpyrazol-5-yl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone
SMILESCCn1ncc(Cl)c1C(=O)N1CCCC1c1ccccc1C
InChIInChI=1S/C17H20ClN3O/c1-3-21-16(14(18)11-19-21)17(22)20-10-6-9-15(20)13-8-5-4-7-12(13)2/h4-5,7-8,11,15H,3,6,9-10H2,1-2H3
InChIKeyTYAONRZADHLOTN-UHFFFAOYSA-N
XLogP3.84
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-ethylpyrazol-5-yl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-chloro-1-ethylpyrazol-5-yl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone (CID 50747396) is (4-chloro-1-ethylpyrazol-5-yl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-1-ethylpyrazol-5-yl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-chloro-1-ethylpyrazol-5-yl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone is CCn1ncc(Cl)c1C(=O)N1CCCC1c1ccccc1C.
What is the InChIKey of (4-chloro-1-ethylpyrazol-5-yl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is TYAONRZADHLOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O/c1-3-21-16(14(18)11-19-21)17(22)20-10-6-9-15(20)13-8-5-4-7-12(13)2/h4-5,7-8,11,15H,3,6,9-10H2,1-2H3.
What are the key properties of (4-chloro-1-ethylpyrazol-5-yl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone?
(4-chloro-1-ethylpyrazol-5-yl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 317.82 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-ethylpyrazol-5-yl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 50747396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).