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

C23H21FN6O — CID 42172279

IUPAC1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(2-pyridin-3-ylethyl)pyrazole-4-carboxamide
SMILESCc1cnc(-n2ncc(C(=O)NCCc3cccnc3)c2C)nc1-c1ccc(F)cc1
InChIInChI=1S/C23H21FN6O/c1-15-12-27-23(29-21(15)18-5-7-19(24)8-6-18)30-16(2)20(14-28-30)22(31)26-11-9-17-4-3-10-25-13-17/h3-8,10,12-14H,9,11H2,1-2H3,(H,26,31)
InChIKeyVLGLTSWRZLEFFS-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.45
Rot. Bonds6

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

1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(2-pyridin-3-ylethyl)pyrazole-4-carboxamide (PubChem CID 42172279) has the molecular formula C23H21FN6O and a molecular weight of 416.46 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(2-pyridin-3-ylethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(2-pyridin-3-ylethyl)pyrazole-4-carboxamide
PubChem CID42172279
Molecular FormulaC23H21FN6O
Molecular Weight416.46 g/mol
Exact Mass416.18
IUPAC Name1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(2-pyridin-3-ylethyl)pyrazole-4-carboxamide
SMILESCc1cnc(-n2ncc(C(=O)NCCc3cccnc3)c2C)nc1-c1ccc(F)cc1
InChIInChI=1S/C23H21FN6O/c1-15-12-27-23(29-21(15)18-5-7-19(24)8-6-18)30-16(2)20(14-28-30)22(31)26-11-9-17-4-3-10-25-13-17/h3-8,10,12-14H,9,11H2,1-2H3,(H,26,31)
InChIKeyVLGLTSWRZLEFFS-UHFFFAOYSA-N
XLogP3.45
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.45
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-(2-pyridin-3-ylethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(2-pyridin-3-ylethyl)pyrazole-4-carboxamide (CID 42172279) is 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(2-pyridin-3-ylethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(2-pyridin-3-ylethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(2-pyridin-3-ylethyl)pyrazole-4-carboxamide is Cc1cnc(-n2ncc(C(=O)NCCc3cccnc3)c2C)nc1-c1ccc(F)cc1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(2-pyridin-3-ylethyl)pyrazole-4-carboxamide?
The InChIKey is VLGLTSWRZLEFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O/c1-15-12-27-23(29-21(15)18-5-7-19(24)8-6-18)30-16(2)20(14-28-30)22(31)26-11-9-17-4-3-10-25-13-17/h3-8,10,12-14H,9,11H2,1-2H3,(H,26,31).
What are the key properties of 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(2-pyridin-3-ylethyl)pyrazole-4-carboxamide?
1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(2-pyridin-3-ylethyl)pyrazole-4-carboxamide has a molecular weight of 416.46 g/mol, XLogP of 3.45, 6 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-(2-pyridin-3-ylethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 42172279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).