4-chloro-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1-methylpyrazole-3-carboxamide

C13H13ClFN3O2 — CID 74233586

IUPAC4-chloro-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1-methylpyrazole-3-carboxamide
SMILESCn1cc(Cl)c(C(=O)NC(CO)c2ccc(F)cc2)n1
InChIInChI=1S/C13H13ClFN3O2/c1-18-6-10(14)12(17-18)13(20)16-11(7-19)8-2-4-9(15)5-3-8/h2-6,11,19H,7H2,1H3,(H,16,20)
InChIKeyVHXWXOCBOMPMPM-UHFFFAOYSA-N
MW297.72 g/mol
LogP1.68
Rot. Bonds4

About 4-chloro-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1-methylpyrazole-3-carboxamide

4-chloro-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1-methylpyrazole-3-carboxamide (PubChem CID 74233586) has the molecular formula C13H13ClFN3O2 and a molecular weight of 297.72 g/mol. Its IUPAC name is 4-chloro-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1-methylpyrazole-3-carboxamide
PubChem CID74233586
Molecular FormulaC13H13ClFN3O2
Molecular Weight297.72 g/mol
Exact Mass297.07
IUPAC Name4-chloro-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1-methylpyrazole-3-carboxamide
SMILESCn1cc(Cl)c(C(=O)NC(CO)c2ccc(F)cc2)n1
InChIInChI=1S/C13H13ClFN3O2/c1-18-6-10(14)12(17-18)13(20)16-11(7-19)8-2-4-9(15)5-3-8/h2-6,11,19H,7H2,1H3,(H,16,20)
InChIKeyVHXWXOCBOMPMPM-UHFFFAOYSA-N
XLogP1.68
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.72
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-chloro-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1-methylpyrazole-3-carboxamide (CID 74233586) is 4-chloro-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1-methylpyrazole-3-carboxamide is Cn1cc(Cl)c(C(=O)NC(CO)c2ccc(F)cc2)n1.
What is the InChIKey of 4-chloro-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is VHXWXOCBOMPMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O2/c1-18-6-10(14)12(17-18)13(20)16-11(7-19)8-2-4-9(15)5-3-8/h2-6,11,19H,7H2,1H3,(H,16,20).
What are the key properties of 4-chloro-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1-methylpyrazole-3-carboxamide?
4-chloro-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 297.72 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 74233586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).