4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide

C25H17Cl2F6N3O2 — CID 88626951

IUPAC4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide
SMILESCC1(c2ccc(Cl)cc2)CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C25H17Cl2F6N3O2/c1-23(15-3-5-16(26)6-4-15)13-36(22(37)34-17-7-9-18(10-8-17)38-25(31,32)33)35-21(23)14-2-11-19(20(27)12-14)24(28,29)30/h2-12H,13H2,1H3,(H,34,37)
InChIKeyLLWRJALKOMJAOC-UHFFFAOYSA-N
MW576.32 g/mol
LogP8.12
Rot. Bonds4

About 4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide

4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide (PubChem CID 88626951) has the molecular formula C25H17Cl2F6N3O2 and a molecular weight of 576.32 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide
PubChem CID88626951
Molecular FormulaC25H17Cl2F6N3O2
Molecular Weight576.32 g/mol
Exact Mass575.06
IUPAC Name4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide
SMILESCC1(c2ccc(Cl)cc2)CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C25H17Cl2F6N3O2/c1-23(15-3-5-16(26)6-4-15)13-36(22(37)34-17-7-9-18(10-8-17)38-25(31,32)33)35-21(23)14-2-11-19(20(27)12-14)24(28,29)30/h2-12H,13H2,1H3,(H,34,37)
InChIKeyLLWRJALKOMJAOC-UHFFFAOYSA-N
XLogP8.12
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.32
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide (CID 88626951) is 4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide is CC1(c2ccc(Cl)cc2)CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of 4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide?
The InChIKey is LLWRJALKOMJAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2F6N3O2/c1-23(15-3-5-16(26)6-4-15)13-36(22(37)34-17-7-9-18(10-8-17)38-25(31,32)33)35-21(23)14-2-11-19(20(27)12-14)24(28,29)30/h2-12H,13H2,1H3,(H,34,37).
What are the key properties of 4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide?
4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide has a molecular weight of 576.32 g/mol, XLogP of 8.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide is sourced from PubChem (CID 88626951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).