N-(difluoromethyl)-N-(5-ethynyl-2-phenylphenyl)-1-methylpyrazole-4-carboxamide

C20H15F2N3O — CID 90421272

IUPACN-(difluoromethyl)-N-(5-ethynyl-2-phenylphenyl)-1-methylpyrazole-4-carboxamide
SMILESC#Cc1ccc(-c2ccccc2)c(N(C(=O)c2cnn(C)c2)C(F)F)c1
InChIInChI=1S/C20H15F2N3O/c1-3-14-9-10-17(15-7-5-4-6-8-15)18(11-14)25(20(21)22)19(26)16-12-23-24(2)13-16/h1,4-13,20H,2H3
InChIKeyXBDKJOSGZYWWEY-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.94
Rot. Bonds4

About N-(difluoromethyl)-N-(5-ethynyl-2-phenylphenyl)-1-methylpyrazole-4-carboxamide

N-(difluoromethyl)-N-(5-ethynyl-2-phenylphenyl)-1-methylpyrazole-4-carboxamide (PubChem CID 90421272) has the molecular formula C20H15F2N3O and a molecular weight of 351.36 g/mol. Its IUPAC name is N-(difluoromethyl)-N-(5-ethynyl-2-phenylphenyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(difluoromethyl)-N-(5-ethynyl-2-phenylphenyl)-1-methylpyrazole-4-carboxamide
PubChem CID90421272
Molecular FormulaC20H15F2N3O
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC NameN-(difluoromethyl)-N-(5-ethynyl-2-phenylphenyl)-1-methylpyrazole-4-carboxamide
SMILESC#Cc1ccc(-c2ccccc2)c(N(C(=O)c2cnn(C)c2)C(F)F)c1
InChIInChI=1S/C20H15F2N3O/c1-3-14-9-10-17(15-7-5-4-6-8-15)18(11-14)25(20(21)22)19(26)16-12-23-24(2)13-16/h1,4-13,20H,2H3
InChIKeyXBDKJOSGZYWWEY-UHFFFAOYSA-N
XLogP3.94
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(difluoromethyl)-N-(5-ethynyl-2-phenylphenyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(difluoromethyl)-N-(5-ethynyl-2-phenylphenyl)-1-methylpyrazole-4-carboxamide (CID 90421272) is N-(difluoromethyl)-N-(5-ethynyl-2-phenylphenyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(difluoromethyl)-N-(5-ethynyl-2-phenylphenyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(difluoromethyl)-N-(5-ethynyl-2-phenylphenyl)-1-methylpyrazole-4-carboxamide is C#Cc1ccc(-c2ccccc2)c(N(C(=O)c2cnn(C)c2)C(F)F)c1.
What is the InChIKey of N-(difluoromethyl)-N-(5-ethynyl-2-phenylphenyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is XBDKJOSGZYWWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O/c1-3-14-9-10-17(15-7-5-4-6-8-15)18(11-14)25(20(21)22)19(26)16-12-23-24(2)13-16/h1,4-13,20H,2H3.
What are the key properties of N-(difluoromethyl)-N-(5-ethynyl-2-phenylphenyl)-1-methylpyrazole-4-carboxamide?
N-(difluoromethyl)-N-(5-ethynyl-2-phenylphenyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 351.36 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(difluoromethyl)-N-(5-ethynyl-2-phenylphenyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 90421272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).