3-(4-chloro-3-methylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one

C16H19ClN4O — CID 121178598

IUPAC3-(4-chloro-3-methylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1cc(CCC(=O)N2CCC(n3nccn3)C2)ccc1Cl
InChIInChI=1S/C16H19ClN4O/c1-12-10-13(2-4-15(12)17)3-5-16(22)20-9-6-14(11-20)21-18-7-8-19-21/h2,4,7-8,10,14H,3,5-6,9,11H2,1H3
InChIKeyNUBXZAPLLRCBQB-UHFFFAOYSA-N
MW318.81 g/mol
LogP2.65
Rot. Bonds4

About 3-(4-chloro-3-methylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one

3-(4-chloro-3-methylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 121178598) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is 3-(4-chloro-3-methylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chloro-3-methylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID121178598
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name3-(4-chloro-3-methylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1cc(CCC(=O)N2CCC(n3nccn3)C2)ccc1Cl
InChIInChI=1S/C16H19ClN4O/c1-12-10-13(2-4-15(12)17)3-5-16(22)20-9-6-14(11-20)21-18-7-8-19-21/h2,4,7-8,10,14H,3,5-6,9,11H2,1H3
InChIKeyNUBXZAPLLRCBQB-UHFFFAOYSA-N
XLogP2.65
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dimethylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178593
3-(4-fluoro-3-methylphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]propan-1-one
CID 121164901
3-(3-bromo-4-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178580
3-(4-methylsulfonylphenyl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 124891232
3-(4-chloro-3-methylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 145472611
3-(4-chloro-3-methylphenyl)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]propan-1-one
CID 129356427
3-[1-[3-(4-chloro-3-methylphenyl)propanoyl]azetidin-3-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 121187849
3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121150887
2-(3-methylphenyl)-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 124725456
3-(4-chloro-3-methylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
CID 90589673
3-(5-bromo-2-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178581
2-benzylsulfanyl-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 124892125

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-chloro-3-methylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one (CID 121178598) is 3-(4-chloro-3-methylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-chloro-3-methylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-chloro-3-methylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one is Cc1cc(CCC(=O)N2CCC(n3nccn3)C2)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-methylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is NUBXZAPLLRCBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-12-10-13(2-4-15(12)17)3-5-16(22)20-9-6-14(11-20)21-18-7-8-19-21/h2,4,7-8,10,14H,3,5-6,9,11H2,1H3.
What are the key properties of 3-(4-chloro-3-methylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one?
3-(4-chloro-3-methylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 318.81 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 121178598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).