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

C24H23FN6O — CID 42398452

IUPAC1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide
SMILESCc1cnc(-n2ncc(C(=O)NCCCc3ccncc3)c2C)nc1-c1ccc(F)cc1
InChIInChI=1S/C24H23FN6O/c1-16-14-28-24(30-22(16)19-5-7-20(25)8-6-19)31-17(2)21(15-29-31)23(32)27-11-3-4-18-9-12-26-13-10-18/h5-10,12-15H,3-4,11H2,1-2H3,(H,27,32)
InChIKeyVMYCTTGPSMURME-UHFFFAOYSA-N
MW430.49 g/mol
LogP3.84
Rot. Bonds7

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

1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide (PubChem CID 42398452) has the molecular formula C24H23FN6O and a molecular weight of 430.49 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide
PubChem CID42398452
Molecular FormulaC24H23FN6O
Molecular Weight430.49 g/mol
Exact Mass430.19
IUPAC Name1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide
SMILESCc1cnc(-n2ncc(C(=O)NCCCc3ccncc3)c2C)nc1-c1ccc(F)cc1
InChIInChI=1S/C24H23FN6O/c1-16-14-28-24(30-22(16)19-5-7-20(25)8-6-19)31-17(2)21(15-29-31)23(32)27-11-3-4-18-9-12-26-13-10-18/h5-10,12-15H,3-4,11H2,1-2H3,(H,27,32)
InChIKeyVMYCTTGPSMURME-UHFFFAOYSA-N
XLogP3.84
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide (CID 42398452) is 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide is Cc1cnc(-n2ncc(C(=O)NCCCc3ccncc3)c2C)nc1-c1ccc(F)cc1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide?
The InChIKey is VMYCTTGPSMURME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O/c1-16-14-28-24(30-22(16)19-5-7-20(25)8-6-19)31-17(2)21(15-29-31)23(32)27-11-3-4-18-9-12-26-13-10-18/h5-10,12-15H,3-4,11H2,1-2H3,(H,27,32).
What are the key properties of 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide?
1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide has a molecular weight of 430.49 g/mol, XLogP of 3.84, 7 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-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide is sourced from PubChem (CID 42398452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).