3-(difluoromethyl)-N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-1-methylpyrazole-4-carboxamide

C21H21F2N3O2 — CID 22980785

IUPAC3-(difluoromethyl)-N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-1-methylpyrazole-4-carboxamide
SMILESCc1ccc(OCc2ccccc2NC(=O)c2cn(C)nc2C(F)F)c(C)c1
InChIInChI=1S/C21H21F2N3O2/c1-13-8-9-18(14(2)10-13)28-12-15-6-4-5-7-17(15)24-21(27)16-11-26(3)25-19(16)20(22)23/h4-11,20H,12H2,1-3H3,(H,24,27)
InChIKeyRISVRWCKORJZQZ-UHFFFAOYSA-N
MW385.41 g/mol
LogP4.81
Rot. Bonds6

About 3-(difluoromethyl)-N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-1-methylpyrazole-4-carboxamide

3-(difluoromethyl)-N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-1-methylpyrazole-4-carboxamide (PubChem CID 22980785) has the molecular formula C21H21F2N3O2 and a molecular weight of 385.41 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-1-methylpyrazole-4-carboxamide
PubChem CID22980785
Molecular FormulaC21H21F2N3O2
Molecular Weight385.41 g/mol
Exact Mass385.16
IUPAC Name3-(difluoromethyl)-N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-1-methylpyrazole-4-carboxamide
SMILESCc1ccc(OCc2ccccc2NC(=O)c2cn(C)nc2C(F)F)c(C)c1
InChIInChI=1S/C21H21F2N3O2/c1-13-8-9-18(14(2)10-13)28-12-15-6-4-5-7-17(15)24-21(27)16-11-26(3)25-19(16)20(22)23/h4-11,20H,12H2,1-3H3,(H,24,27)
InChIKeyRISVRWCKORJZQZ-UHFFFAOYSA-N
XLogP4.81
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 3-(difluoromethyl)-N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-1-methylpyrazole-4-carboxamide (CID 22980785) is 3-(difluoromethyl)-N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-1-methylpyrazole-4-carboxamide is Cc1ccc(OCc2ccccc2NC(=O)c2cn(C)nc2C(F)F)c(C)c1.
What is the InChIKey of 3-(difluoromethyl)-N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is RISVRWCKORJZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O2/c1-13-8-9-18(14(2)10-13)28-12-15-6-4-5-7-17(15)24-21(27)16-11-26(3)25-19(16)20(22)23/h4-11,20H,12H2,1-3H3,(H,24,27).
What are the key properties of 3-(difluoromethyl)-N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-1-methylpyrazole-4-carboxamide?
3-(difluoromethyl)-N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 385.41 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 22980785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).