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

C22H17F2N5O — CID 122262091

IUPAC3-(2,4-difluorophenyl)-1-methyl-N-[(6-phenylpyrimidin-4-yl)methyl]pyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(F)cc2F)cc1C(=O)NCc1cc(-c2ccccc2)ncn1
InChIInChI=1S/C22H17F2N5O/c1-29-21(11-20(28-29)17-8-7-15(23)9-18(17)24)22(30)25-12-16-10-19(27-13-26-16)14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,25,30)
InChIKeyUMMBFLZUGFFSBC-UHFFFAOYSA-N
MW405.41 g/mol
LogP3.75
Rot. Bonds5

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

3-(2,4-difluorophenyl)-1-methyl-N-[(6-phenylpyrimidin-4-yl)methyl]pyrazole-5-carboxamide (PubChem CID 122262091) has the molecular formula C22H17F2N5O and a molecular weight of 405.41 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-methyl-N-[(6-phenylpyrimidin-4-yl)methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-methyl-N-[(6-phenylpyrimidin-4-yl)methyl]pyrazole-5-carboxamide
PubChem CID122262091
Molecular FormulaC22H17F2N5O
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Name3-(2,4-difluorophenyl)-1-methyl-N-[(6-phenylpyrimidin-4-yl)methyl]pyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(F)cc2F)cc1C(=O)NCc1cc(-c2ccccc2)ncn1
InChIInChI=1S/C22H17F2N5O/c1-29-21(11-20(28-29)17-8-7-15(23)9-18(17)24)22(30)25-12-16-10-19(27-13-26-16)14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,25,30)
InChIKeyUMMBFLZUGFFSBC-UHFFFAOYSA-N
XLogP3.75
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-methyl-N-[(6-phenylpyrimidin-4-yl)methyl]pyrazole-5-carboxamide?
The IUPAC name of 3-(2,4-difluorophenyl)-1-methyl-N-[(6-phenylpyrimidin-4-yl)methyl]pyrazole-5-carboxamide (CID 122262091) is 3-(2,4-difluorophenyl)-1-methyl-N-[(6-phenylpyrimidin-4-yl)methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-methyl-N-[(6-phenylpyrimidin-4-yl)methyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-methyl-N-[(6-phenylpyrimidin-4-yl)methyl]pyrazole-5-carboxamide is Cn1nc(-c2ccc(F)cc2F)cc1C(=O)NCc1cc(-c2ccccc2)ncn1.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-methyl-N-[(6-phenylpyrimidin-4-yl)methyl]pyrazole-5-carboxamide?
The InChIKey is UMMBFLZUGFFSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O/c1-29-21(11-20(28-29)17-8-7-15(23)9-18(17)24)22(30)25-12-16-10-19(27-13-26-16)14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,25,30).
What are the key properties of 3-(2,4-difluorophenyl)-1-methyl-N-[(6-phenylpyrimidin-4-yl)methyl]pyrazole-5-carboxamide?
3-(2,4-difluorophenyl)-1-methyl-N-[(6-phenylpyrimidin-4-yl)methyl]pyrazole-5-carboxamide has a molecular weight of 405.41 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-methyl-N-[(6-phenylpyrimidin-4-yl)methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 122262091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).