[2-(5-chloro-2-methoxyphenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone

C17H19ClN4O2 — CID 50949058

IUPAC[2-(5-chloro-2-methoxyphenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(Cl)cc1-n1nc(C2CC2)nc1C(=O)N1CCCC1
InChIInChI=1S/C17H19ClN4O2/c1-24-14-7-6-12(18)10-13(14)22-16(17(23)21-8-2-3-9-21)19-15(20-22)11-4-5-11/h6-7,10-11H,2-5,8-9H2,1H3
InChIKeyIBCSOBIKARUSGN-UHFFFAOYSA-N
MW346.82 g/mol
LogP3.04
Rot. Bonds4

About [2-(5-chloro-2-methoxyphenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone

[2-(5-chloro-2-methoxyphenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 50949058) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is [2-(5-chloro-2-methoxyphenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(5-chloro-2-methoxyphenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID50949058
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name[2-(5-chloro-2-methoxyphenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(Cl)cc1-n1nc(C2CC2)nc1C(=O)N1CCCC1
InChIInChI=1S/C17H19ClN4O2/c1-24-14-7-6-12(18)10-13(14)22-16(17(23)21-8-2-3-9-21)19-15(20-22)11-4-5-11/h6-7,10-11H,2-5,8-9H2,1H3
InChIKeyIBCSOBIKARUSGN-UHFFFAOYSA-N
XLogP3.04
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(5-chloro-2-methoxyphenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazole
CID 74244541
(5-chloro-2-methoxyphenyl)-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
CID 71783565
1-(5-chloro-2-methoxyphenyl)pyrrolidine
CID 82538228
4-(azetidine-1-carbonyl)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-2-one
CID 134015599
(5-chloro-2-methoxyphenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone
CID 121146503
(5-chloro-2-methoxyphenyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 121146976
1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide
CID 2473565
[4-[1-(5-chloro-2-methoxybenzoyl)piperidine-4-carbonyl]piperazin-1-yl]-cyclobutylmethanone
CID 56511112
[5-(5-chloro-2-methoxyanilino)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109181895
[4-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 80677434
4-(3-aminopiperidine-1-carbonyl)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-2-one
CID 119378594
azepan-1-yl-[5-(5-chloro-2-methoxyanilino)-2-pyridinyl]methanone
CID 109196793

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methoxyphenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-(5-chloro-2-methoxyphenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone (CID 50949058) is [2-(5-chloro-2-methoxyphenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-(5-chloro-2-methoxyphenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-(5-chloro-2-methoxyphenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone is COc1ccc(Cl)cc1-n1nc(C2CC2)nc1C(=O)N1CCCC1.
What is the InChIKey of [2-(5-chloro-2-methoxyphenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is IBCSOBIKARUSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c1-24-14-7-6-12(18)10-13(14)22-16(17(23)21-8-2-3-9-21)19-15(20-22)11-4-5-11/h6-7,10-11H,2-5,8-9H2,1H3.
What are the key properties of [2-(5-chloro-2-methoxyphenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone?
[2-(5-chloro-2-methoxyphenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 346.82 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methoxyphenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 50949058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).