5-chloro-N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-2-(triazol-2-yl)benzamide

C21H19ClFN7O — CID 57389636

IUPAC5-chloro-N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-2-(triazol-2-yl)benzamide
SMILESCCN(CCn1ccc(-c2ccc(F)cn2)n1)C(=O)c1cc(Cl)ccc1-n1nccn1
InChIInChI=1S/C21H19ClFN7O/c1-2-28(11-12-29-10-7-19(27-29)18-5-4-16(23)14-24-18)21(31)17-13-15(22)3-6-20(17)30-25-8-9-26-30/h3-10,13-14H,2,11-12H2,1H3
InChIKeyXQLIBBHNXJMCCF-UHFFFAOYSA-N
MW439.88 g/mol
LogP3.48
Rot. Bonds7

About 5-chloro-N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-2-(triazol-2-yl)benzamide

5-chloro-N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-2-(triazol-2-yl)benzamide (PubChem CID 57389636) has the molecular formula C21H19ClFN7O and a molecular weight of 439.88 g/mol. Its IUPAC name is 5-chloro-N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-2-(triazol-2-yl)benzamide.

Molecular Properties

Compound Name5-chloro-N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-2-(triazol-2-yl)benzamide
PubChem CID57389636
Molecular FormulaC21H19ClFN7O
Molecular Weight439.88 g/mol
Exact Mass439.13
IUPAC Name5-chloro-N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-2-(triazol-2-yl)benzamide
SMILESCCN(CCn1ccc(-c2ccc(F)cn2)n1)C(=O)c1cc(Cl)ccc1-n1nccn1
InChIInChI=1S/C21H19ClFN7O/c1-2-28(11-12-29-10-7-19(27-29)18-5-4-16(23)14-24-18)21(31)17-13-15(22)3-6-20(17)30-25-8-9-26-30/h3-10,13-14H,2,11-12H2,1H3
InChIKeyXQLIBBHNXJMCCF-UHFFFAOYSA-N
XLogP3.48
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-2-(triazol-2-yl)benzamide?
The IUPAC name of 5-chloro-N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-2-(triazol-2-yl)benzamide (CID 57389636) is 5-chloro-N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-2-(triazol-2-yl)benzamide.
What is the SMILES notation for 5-chloro-N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-2-(triazol-2-yl)benzamide?
The canonical SMILES for 5-chloro-N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-2-(triazol-2-yl)benzamide is CCN(CCn1ccc(-c2ccc(F)cn2)n1)C(=O)c1cc(Cl)ccc1-n1nccn1.
What is the InChIKey of 5-chloro-N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-2-(triazol-2-yl)benzamide?
The InChIKey is XQLIBBHNXJMCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN7O/c1-2-28(11-12-29-10-7-19(27-29)18-5-4-16(23)14-24-18)21(31)17-13-15(22)3-6-20(17)30-25-8-9-26-30/h3-10,13-14H,2,11-12H2,1H3.
What are the key properties of 5-chloro-N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-2-(triazol-2-yl)benzamide?
5-chloro-N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-2-(triazol-2-yl)benzamide has a molecular weight of 439.88 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 57389636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).