1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide

C22H19FN6O — CID 42166000

IUPAC1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
SMILESCc1cnc(-n2ncc(C(=O)NCc3cccnc3)c2C)nc1-c1ccc(F)cc1
InChIInChI=1S/C22H19FN6O/c1-14-10-26-22(28-20(14)17-5-7-18(23)8-6-17)29-15(2)19(13-27-29)21(30)25-12-16-4-3-9-24-11-16/h3-11,13H,12H2,1-2H3,(H,25,30)
InChIKeyPTZFGYILXMZYNG-UHFFFAOYSA-N
MW402.43 g/mol
LogP3.41
Rot. Bonds5

About 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide

1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide (PubChem CID 42166000) has the molecular formula C22H19FN6O and a molecular weight of 402.43 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
PubChem CID42166000
Molecular FormulaC22H19FN6O
Molecular Weight402.43 g/mol
Exact Mass402.16
IUPAC Name1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
SMILESCc1cnc(-n2ncc(C(=O)NCc3cccnc3)c2C)nc1-c1ccc(F)cc1
InChIInChI=1S/C22H19FN6O/c1-14-10-26-22(28-20(14)17-5-7-18(23)8-6-17)29-15(2)19(13-27-29)21(30)25-12-16-4-3-9-24-11-16/h3-11,13H,12H2,1-2H3,(H,25,30)
InChIKeyPTZFGYILXMZYNG-UHFFFAOYSA-N
XLogP3.41
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide (CID 42166000) is 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide is Cc1cnc(-n2ncc(C(=O)NCc3cccnc3)c2C)nc1-c1ccc(F)cc1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide?
The InChIKey is PTZFGYILXMZYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O/c1-14-10-26-22(28-20(14)17-5-7-18(23)8-6-17)29-15(2)19(13-27-29)21(30)25-12-16-4-3-9-24-11-16/h3-11,13H,12H2,1-2H3,(H,25,30).
What are the key properties of 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide?
1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide has a molecular weight of 402.43 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 42166000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).