N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C24H14ClF3N4O2 — CID 90776192

IUPACN-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C24H14ClF3N4O2/c25-15-8-10-17(11-9-15)32-21(24(26,27)28)18(13-29-32)22(33)30-16-5-3-4-14(12-16)23-31-19-6-1-2-7-20(19)34-23/h1-13H,(H,30,33)
InChIKeyITMSTMHCAZKGCQ-UHFFFAOYSA-N
MW482.85 g/mol
LogP6.61
Rot. Bonds4

About N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 90776192) has the molecular formula C24H14ClF3N4O2 and a molecular weight of 482.85 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID90776192
Molecular FormulaC24H14ClF3N4O2
Molecular Weight482.85 g/mol
Exact Mass482.08
IUPAC NameN-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C24H14ClF3N4O2/c25-15-8-10-17(11-9-15)32-21(24(26,27)28)18(13-29-32)22(33)30-16-5-3-4-14(12-16)23-31-19-6-1-2-7-20(19)34-23/h1-13H,(H,30,33)
InChIKeyITMSTMHCAZKGCQ-UHFFFAOYSA-N
XLogP6.61
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.85
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-N-(3-pyridin-3-ylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 91501309
N-(3-acetamidophenyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18270790
1-(4-chlorophenyl)-N-(3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18228961
[3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]boronic acid
CID 58866199
N-[3-(carbamoylamino)phenyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 91135448
N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-chlorobenzamide
CID 3968196
1-(4-chlorophenyl)-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46827913
N-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 2807979
1-(4-chlorophenyl)-N-(3-methylsulfinylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 91529607
N-(3-chlorophenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 2808385
1-(4-chlorophenyl)-N-[3-(cyclopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46691330
1-(4-chlorophenyl)-N-(5-phenyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 90928285

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 90776192) is N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is ITMSTMHCAZKGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClF3N4O2/c25-15-8-10-17(11-9-15)32-21(24(26,27)28)18(13-29-32)22(33)30-16-5-3-4-14(12-16)23-31-19-6-1-2-7-20(19)34-23/h1-13H,(H,30,33).
What are the key properties of N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 482.85 g/mol, XLogP of 6.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 90776192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).