3-(2,4-difluorophenyl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide

C16H13F2N5O — CID 122263488

IUPAC3-(2,4-difluorophenyl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide
SMILESCc1cc(CNC(=O)c2cc(-c3ccc(F)cc3F)n[nH]2)ncn1
InChIInChI=1S/C16H13F2N5O/c1-9-4-11(21-8-20-9)7-19-16(24)15-6-14(22-23-15)12-3-2-10(17)5-13(12)18/h2-6,8H,7H2,1H3,(H,19,24)(H,22,23)
InChIKeyIWUDVJQXHAEQGJ-UHFFFAOYSA-N
MW329.31 g/mol
LogP2.38
Rot. Bonds4

About 3-(2,4-difluorophenyl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide

3-(2,4-difluorophenyl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide (PubChem CID 122263488) has the molecular formula C16H13F2N5O and a molecular weight of 329.31 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide
PubChem CID122263488
Molecular FormulaC16H13F2N5O
Molecular Weight329.31 g/mol
Exact Mass329.11
IUPAC Name3-(2,4-difluorophenyl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide
SMILESCc1cc(CNC(=O)c2cc(-c3ccc(F)cc3F)n[nH]2)ncn1
InChIInChI=1S/C16H13F2N5O/c1-9-4-11(21-8-20-9)7-19-16(24)15-6-14(22-23-15)12-3-2-10(17)5-13(12)18/h2-6,8H,7H2,1H3,(H,19,24)(H,22,23)
InChIKeyIWUDVJQXHAEQGJ-UHFFFAOYSA-N
XLogP2.38
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(2,4-difluorophenyl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide (CID 122263488) is 3-(2,4-difluorophenyl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2,4-difluorophenyl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(2,4-difluorophenyl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide is Cc1cc(CNC(=O)c2cc(-c3ccc(F)cc3F)n[nH]2)ncn1.
What is the InChIKey of 3-(2,4-difluorophenyl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is IWUDVJQXHAEQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N5O/c1-9-4-11(21-8-20-9)7-19-16(24)15-6-14(22-23-15)12-3-2-10(17)5-13(12)18/h2-6,8H,7H2,1H3,(H,19,24)(H,22,23).
What are the key properties of 3-(2,4-difluorophenyl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide?
3-(2,4-difluorophenyl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 329.31 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 122263488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).