5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-[4-(trifluoromethyl)thiophen-2-yl]-3,4-dihydropyrazole-2-carboxamide

C22H15F6N3O2S — CID 88699919

IUPAC5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-[4-(trifluoromethyl)thiophen-2-yl]-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cs1)N1CC(c2ccc(F)cc2)C(c2ccc(OC(F)F)cc2)=N1
InChIInChI=1S/C22H15F6N3O2S/c23-15-5-1-12(2-6-15)17-10-31(21(32)29-18-9-14(11-34-18)22(26,27)28)30-19(17)13-3-7-16(8-4-13)33-20(24)25/h1-9,11,17,20H,10H2,(H,29,32)
InChIKeySATXLHGPSDIIIF-UHFFFAOYSA-N
MW499.44 g/mol
LogP6.54
Rot. Bonds5

About 5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-[4-(trifluoromethyl)thiophen-2-yl]-3,4-dihydropyrazole-2-carboxamide

5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-[4-(trifluoromethyl)thiophen-2-yl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 88699919) has the molecular formula C22H15F6N3O2S and a molecular weight of 499.44 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-[4-(trifluoromethyl)thiophen-2-yl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-[4-(trifluoromethyl)thiophen-2-yl]-3,4-dihydropyrazole-2-carboxamide
PubChem CID88699919
Molecular FormulaC22H15F6N3O2S
Molecular Weight499.44 g/mol
Exact Mass499.08
IUPAC Name5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-[4-(trifluoromethyl)thiophen-2-yl]-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cs1)N1CC(c2ccc(F)cc2)C(c2ccc(OC(F)F)cc2)=N1
InChIInChI=1S/C22H15F6N3O2S/c23-15-5-1-12(2-6-15)17-10-31(21(32)29-18-9-14(11-34-18)22(26,27)28)30-19(17)13-3-7-16(8-4-13)33-20(24)25/h1-9,11,17,20H,10H2,(H,29,32)
InChIKeySATXLHGPSDIIIF-UHFFFAOYSA-N
XLogP6.54
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.44
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-[4-(trifluoromethyl)thiophen-2-yl]-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-[4-(trifluoromethyl)thiophen-2-yl]-3,4-dihydropyrazole-2-carboxamide (CID 88699919) is 5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-[4-(trifluoromethyl)thiophen-2-yl]-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-[4-(trifluoromethyl)thiophen-2-yl]-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-[4-(trifluoromethyl)thiophen-2-yl]-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1cc(C(F)(F)F)cs1)N1CC(c2ccc(F)cc2)C(c2ccc(OC(F)F)cc2)=N1.
What is the InChIKey of 5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-[4-(trifluoromethyl)thiophen-2-yl]-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is SATXLHGPSDIIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6N3O2S/c23-15-5-1-12(2-6-15)17-10-31(21(32)29-18-9-14(11-34-18)22(26,27)28)30-19(17)13-3-7-16(8-4-13)33-20(24)25/h1-9,11,17,20H,10H2,(H,29,32).
What are the key properties of 5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-[4-(trifluoromethyl)thiophen-2-yl]-3,4-dihydropyrazole-2-carboxamide?
5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-[4-(trifluoromethyl)thiophen-2-yl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 499.44 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-[4-(trifluoromethyl)thiophen-2-yl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 88699919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).