4-chloro-N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxopyrazole-4-carboxamide

C20H16ClF4N3O3 — CID 155311340

IUPAC4-chloro-N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxopyrazole-4-carboxamide
SMILESCC1=NN(c2ccc(OC(F)F)cc2)C(=O)C1(Cl)C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C20H16ClF4N3O3/c1-11-20(21,16(29)26-13-5-3-4-12(10-13)19(2,24)25)17(30)28(27-11)14-6-8-15(9-7-14)31-18(22)23/h3-10,18H,1-2H3,(H,26,29)
InChIKeyPYRNNCKHBMLKQY-UHFFFAOYSA-N
MW457.81 g/mol
LogP4.74
Rot. Bonds6

About 4-chloro-N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxopyrazole-4-carboxamide

4-chloro-N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxopyrazole-4-carboxamide (PubChem CID 155311340) has the molecular formula C20H16ClF4N3O3 and a molecular weight of 457.81 g/mol. Its IUPAC name is 4-chloro-N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxopyrazole-4-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxopyrazole-4-carboxamide
PubChem CID155311340
Molecular FormulaC20H16ClF4N3O3
Molecular Weight457.81 g/mol
Exact Mass457.08
IUPAC Name4-chloro-N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxopyrazole-4-carboxamide
SMILESCC1=NN(c2ccc(OC(F)F)cc2)C(=O)C1(Cl)C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C20H16ClF4N3O3/c1-11-20(21,16(29)26-13-5-3-4-12(10-13)19(2,24)25)17(30)28(27-11)14-6-8-15(9-7-14)31-18(22)23/h3-10,18H,1-2H3,(H,26,29)
InChIKeyPYRNNCKHBMLKQY-UHFFFAOYSA-N
XLogP4.74
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.81
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-chloro-N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxopyrazole-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 4-chloro-N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxopyrazole-4-carboxamide?
The IUPAC name of 4-chloro-N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxopyrazole-4-carboxamide (CID 155311340) is 4-chloro-N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxopyrazole-4-carboxamide.
What is the SMILES notation for 4-chloro-N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxopyrazole-4-carboxamide?
The canonical SMILES for 4-chloro-N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxopyrazole-4-carboxamide is CC1=NN(c2ccc(OC(F)F)cc2)C(=O)C1(Cl)C(=O)Nc1cccc(C(C)(F)F)c1.
What is the InChIKey of 4-chloro-N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxopyrazole-4-carboxamide?
The InChIKey is PYRNNCKHBMLKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF4N3O3/c1-11-20(21,16(29)26-13-5-3-4-12(10-13)19(2,24)25)17(30)28(27-11)14-6-8-15(9-7-14)31-18(22)23/h3-10,18H,1-2H3,(H,26,29).
What are the key properties of 4-chloro-N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxopyrazole-4-carboxamide?
4-chloro-N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxopyrazole-4-carboxamide has a molecular weight of 457.81 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxopyrazole-4-carboxamide is sourced from PubChem (CID 155311340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).