N-(3-chloro-4-fluorophenyl)-3-(3-ethyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide

C15H17ClFN5O — CID 91914768

IUPACN-(3-chloro-4-fluorophenyl)-3-(3-ethyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide
SMILESCCc1nncn1C1CCN(C(=O)Nc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C15H17ClFN5O/c1-2-14-20-18-9-22(14)11-5-6-21(8-11)15(23)19-10-3-4-13(17)12(16)7-10/h3-4,7,9,11H,2,5-6,8H2,1H3,(H,19,23)
InChIKeyYYGUCXQSCOSCSF-UHFFFAOYSA-N
MW337.79 g/mol
LogP3.11
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-3-(3-ethyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide

N-(3-chloro-4-fluorophenyl)-3-(3-ethyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide (PubChem CID 91914768) has the molecular formula C15H17ClFN5O and a molecular weight of 337.79 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-(3-ethyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-(3-ethyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide
PubChem CID91914768
Molecular FormulaC15H17ClFN5O
Molecular Weight337.79 g/mol
Exact Mass337.11
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-(3-ethyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide
SMILESCCc1nncn1C1CCN(C(=O)Nc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C15H17ClFN5O/c1-2-14-20-18-9-22(14)11-5-6-21(8-11)15(23)19-10-3-4-13(17)12(16)7-10/h3-4,7,9,11H,2,5-6,8H2,1H3,(H,19,23)
InChIKeyYYGUCXQSCOSCSF-UHFFFAOYSA-N
XLogP3.11
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(3-ethyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(3-ethyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide (CID 91914768) is N-(3-chloro-4-fluorophenyl)-3-(3-ethyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-(3-ethyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-(3-ethyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide is CCc1nncn1C1CCN(C(=O)Nc2ccc(F)c(Cl)c2)C1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-(3-ethyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide?
The InChIKey is YYGUCXQSCOSCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN5O/c1-2-14-20-18-9-22(14)11-5-6-21(8-11)15(23)19-10-3-4-13(17)12(16)7-10/h3-4,7,9,11H,2,5-6,8H2,1H3,(H,19,23).
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-(3-ethyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide?
N-(3-chloro-4-fluorophenyl)-3-(3-ethyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide has a molecular weight of 337.79 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-(3-ethyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 91914768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).