N-(2-chloro-4-methylphenyl)-3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide

C17H20ClN5O — CID 91914761

IUPACN-(2-chloro-4-methylphenyl)-3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC(n3cnnc3C3CC3)C2)c(Cl)c1
InChIInChI=1S/C17H20ClN5O/c1-11-2-5-15(14(18)8-11)20-17(24)22-7-6-13(9-22)23-10-19-21-16(23)12-3-4-12/h2,5,8,10,12-13H,3-4,6-7,9H2,1H3,(H,20,24)
InChIKeyHCEITVUGXFQTSU-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.60
Rot. Bonds3

About N-(2-chloro-4-methylphenyl)-3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide

N-(2-chloro-4-methylphenyl)-3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide (PubChem CID 91914761) has the molecular formula C17H20ClN5O and a molecular weight of 345.83 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide
PubChem CID91914761
Molecular FormulaC17H20ClN5O
Molecular Weight345.83 g/mol
Exact Mass345.14
IUPAC NameN-(2-chloro-4-methylphenyl)-3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC(n3cnnc3C3CC3)C2)c(Cl)c1
InChIInChI=1S/C17H20ClN5O/c1-11-2-5-15(14(18)8-11)20-17(24)22-7-6-13(9-22)23-10-19-21-16(23)12-3-4-12/h2,5,8,10,12-13H,3-4,6-7,9H2,1H3,(H,20,24)
InChIKeyHCEITVUGXFQTSU-UHFFFAOYSA-N
XLogP3.60
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-cyclopropyl-1,2,4-triazol-4-yl)-N-(2-ethylphenyl)pyrrolidine-1-carboxamide
CID 91914758
N-(2-chloro-5-methylphenyl)-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 75441233
[3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 163339005
(4aS,8aS)-N-(2-chloro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944346
N-(2-chloro-4-methylphenyl)-4-(6-methyl-4-oxoquinazolin-3-yl)piperidine-1-carboxamide
CID 50828397
N-(2-chloro-4-methylphenyl)azocane-1-carboxamide
CID 17180409
(3S)-N-(2-chloro-4-methylphenyl)-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide
CID 97253561
(3R)-N-(2-chloro-4-methylphenyl)-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide
CID 97253562
2-[1-[(2-chloro-4-methylphenyl)carbamoyl]piperidin-4-yl]acetic acid
CID 79610817
[4-(3-cyclopropyl-1,2,4-triazol-4-yl)piperidin-1-yl]-(3-methylphenyl)methanone
CID 91914661
2-[1-[(2-chloro-4-methylphenyl)carbamoyl]azetidin-3-yl]acetic acid
CID 64617426
3-(3-cyclopropyl-1,2,4-triazol-4-yl)-N-(2-phenylethyl)pyrrolidine-1-carboxamide
CID 163339671

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide (CID 91914761) is N-(2-chloro-4-methylphenyl)-3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CCC(n3cnnc3C3CC3)C2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide?
The InChIKey is HCEITVUGXFQTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O/c1-11-2-5-15(14(18)8-11)20-17(24)22-7-6-13(9-22)23-10-19-21-16(23)12-3-4-12/h2,5,8,10,12-13H,3-4,6-7,9H2,1H3,(H,20,24).
What are the key properties of N-(2-chloro-4-methylphenyl)-3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide?
N-(2-chloro-4-methylphenyl)-3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide has a molecular weight of 345.83 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 91914761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).