N-(2-chloropyrimidin-4-yl)-5-(4-fluorophenyl)-1,4-dimethylpyrazole-3-carboxamide

C16H13ClFN5O — CID 71580235

IUPACN-(2-chloropyrimidin-4-yl)-5-(4-fluorophenyl)-1,4-dimethylpyrazole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccnc(Cl)n2)nn(C)c1-c1ccc(F)cc1
InChIInChI=1S/C16H13ClFN5O/c1-9-13(15(24)20-12-7-8-19-16(17)21-12)22-23(2)14(9)10-3-5-11(18)6-4-10/h3-8H,1-2H3,(H,19,20,21,24)
InChIKeyTWPFFXACUSHVTJ-UHFFFAOYSA-N
MW345.77 g/mol
LogP3.23
Rot. Bonds3

About N-(2-chloropyrimidin-4-yl)-5-(4-fluorophenyl)-1,4-dimethylpyrazole-3-carboxamide

N-(2-chloropyrimidin-4-yl)-5-(4-fluorophenyl)-1,4-dimethylpyrazole-3-carboxamide (PubChem CID 71580235) has the molecular formula C16H13ClFN5O and a molecular weight of 345.77 g/mol. Its IUPAC name is N-(2-chloropyrimidin-4-yl)-5-(4-fluorophenyl)-1,4-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloropyrimidin-4-yl)-5-(4-fluorophenyl)-1,4-dimethylpyrazole-3-carboxamide
PubChem CID71580235
Molecular FormulaC16H13ClFN5O
Molecular Weight345.77 g/mol
Exact Mass345.08
IUPAC NameN-(2-chloropyrimidin-4-yl)-5-(4-fluorophenyl)-1,4-dimethylpyrazole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccnc(Cl)n2)nn(C)c1-c1ccc(F)cc1
InChIInChI=1S/C16H13ClFN5O/c1-9-13(15(24)20-12-7-8-19-16(17)21-12)22-23(2)14(9)10-3-5-11(18)6-4-10/h3-8H,1-2H3,(H,19,20,21,24)
InChIKeyTWPFFXACUSHVTJ-UHFFFAOYSA-N
XLogP3.23
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.77
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloropyrimidin-4-yl)-5-(4-fluorophenyl)-1,4-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-(2-chloropyrimidin-4-yl)-5-(4-fluorophenyl)-1,4-dimethylpyrazole-3-carboxamide (CID 71580235) is N-(2-chloropyrimidin-4-yl)-5-(4-fluorophenyl)-1,4-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-(2-chloropyrimidin-4-yl)-5-(4-fluorophenyl)-1,4-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-(2-chloropyrimidin-4-yl)-5-(4-fluorophenyl)-1,4-dimethylpyrazole-3-carboxamide is Cc1c(C(=O)Nc2ccnc(Cl)n2)nn(C)c1-c1ccc(F)cc1.
What is the InChIKey of N-(2-chloropyrimidin-4-yl)-5-(4-fluorophenyl)-1,4-dimethylpyrazole-3-carboxamide?
The InChIKey is TWPFFXACUSHVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN5O/c1-9-13(15(24)20-12-7-8-19-16(17)21-12)22-23(2)14(9)10-3-5-11(18)6-4-10/h3-8H,1-2H3,(H,19,20,21,24).
What are the key properties of N-(2-chloropyrimidin-4-yl)-5-(4-fluorophenyl)-1,4-dimethylpyrazole-3-carboxamide?
N-(2-chloropyrimidin-4-yl)-5-(4-fluorophenyl)-1,4-dimethylpyrazole-3-carboxamide has a molecular weight of 345.77 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloropyrimidin-4-yl)-5-(4-fluorophenyl)-1,4-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 71580235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).