N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide

C21H19F4N3O3 — CID 155287009

IUPACN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(OC(F)F)cc2)c(CO)c1C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C21H19F4N3O3/c1-12-18(19(30)26-14-5-3-4-13(10-14)21(2,24)25)17(11-29)28(27-12)15-6-8-16(9-7-15)31-20(22)23/h3-10,20,29H,11H2,1-2H3,(H,26,30)
InChIKeyBNNHJXHJJXAXJX-UHFFFAOYSA-N
MW437.39 g/mol
LogP4.64
Rot. Bonds7

About N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide

N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide (PubChem CID 155287009) has the molecular formula C21H19F4N3O3 and a molecular weight of 437.39 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide
PubChem CID155287009
Molecular FormulaC21H19F4N3O3
Molecular Weight437.39 g/mol
Exact Mass437.14
IUPAC NameN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(OC(F)F)cc2)c(CO)c1C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C21H19F4N3O3/c1-12-18(19(30)26-14-5-3-4-13(10-14)21(2,24)25)17(11-29)28(27-12)15-6-8-16(9-7-15)31-20(22)23/h3-10,20,29H,11H2,1-2H3,(H,26,30)
InChIKeyBNNHJXHJJXAXJX-UHFFFAOYSA-N
XLogP4.64
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide (CID 155287009) is N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide is Cc1nn(-c2ccc(OC(F)F)cc2)c(CO)c1C(=O)Nc1cccc(C(C)(F)F)c1.
What is the InChIKey of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide?
The InChIKey is BNNHJXHJJXAXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O3/c1-12-18(19(30)26-14-5-3-4-13(10-14)21(2,24)25)17(11-29)28(27-12)15-6-8-16(9-7-15)31-20(22)23/h3-10,20,29H,11H2,1-2H3,(H,26,30).
What are the key properties of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide?
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide has a molecular weight of 437.39 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 155287009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).