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

C23H21FN6O — CID 42397701

IUPAC1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide
SMILESCc1c(C(=O)NCCCc2ccncc2)cnn1-c1nccc(-c2ccccc2F)n1
InChIInChI=1S/C23H21FN6O/c1-16-19(22(31)26-11-4-5-17-8-12-25-13-9-17)15-28-30(16)23-27-14-10-21(29-23)18-6-2-3-7-20(18)24/h2-3,6-10,12-15H,4-5,11H2,1H3,(H,26,31)
InChIKeyDNFZWDMCTVYIBU-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.53
Rot. Bonds7

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

1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide (PubChem CID 42397701) has the molecular formula C23H21FN6O and a molecular weight of 416.46 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide
PubChem CID42397701
Molecular FormulaC23H21FN6O
Molecular Weight416.46 g/mol
Exact Mass416.18
IUPAC Name1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide
SMILESCc1c(C(=O)NCCCc2ccncc2)cnn1-c1nccc(-c2ccccc2F)n1
InChIInChI=1S/C23H21FN6O/c1-16-19(22(31)26-11-4-5-17-8-12-25-13-9-17)15-28-30(16)23-27-14-10-21(29-23)18-6-2-3-7-20(18)24/h2-3,6-10,12-15H,4-5,11H2,1H3,(H,26,31)
InChIKeyDNFZWDMCTVYIBU-UHFFFAOYSA-N
XLogP3.53
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.53
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-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide (CID 42397701) is 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide is Cc1c(C(=O)NCCCc2ccncc2)cnn1-c1nccc(-c2ccccc2F)n1.
What is the InChIKey of 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide?
The InChIKey is DNFZWDMCTVYIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O/c1-16-19(22(31)26-11-4-5-17-8-12-25-13-9-17)15-28-30(16)23-27-14-10-21(29-23)18-6-2-3-7-20(18)24/h2-3,6-10,12-15H,4-5,11H2,1H3,(H,26,31).
What are the key properties of 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide?
1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide has a molecular weight of 416.46 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide is sourced from PubChem (CID 42397701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).