N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

C21H11F12N3O — CID 87446352

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnn(-c2ccc(C(F)(F)F)cc2)c1C(F)(F)F
InChIInChI=1S/C21H11F12N3O/c22-18(23,24)11-1-3-14(4-2-11)36-16(21(31,32)33)15(9-35-36)17(37)34-8-10-5-12(19(25,26)27)7-13(6-10)20(28,29)30/h1-7,9H,8H2,(H,34,37)
InChIKeyCKPIFTMGKVXWME-UHFFFAOYSA-N
MW549.32 g/mol
LogP6.88
Rot. Bonds4

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 87446352) has the molecular formula C21H11F12N3O and a molecular weight of 549.32 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
PubChem CID87446352
Molecular FormulaC21H11F12N3O
Molecular Weight549.32 g/mol
Exact Mass549.07
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnn(-c2ccc(C(F)(F)F)cc2)c1C(F)(F)F
InChIInChI=1S/C21H11F12N3O/c22-18(23,24)11-1-3-14(4-2-11)36-16(21(31,32)33)15(9-35-36)17(37)34-8-10-5-12(19(25,26)27)7-13(6-10)20(28,29)30/h1-7,9H,8H2,(H,34,37)
InChIKeyCKPIFTMGKVXWME-UHFFFAOYSA-N
XLogP6.88
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.32
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 25470234
N-benzyl-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31687955
1-(4-chlorophenyl)-N-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18226723
1-(4-methylphenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 30767998
1-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46666819
N-[(6-methoxynaphthalen-2-yl)methyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46552744
5-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 43049857
N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 155530054
1-(4-chlorophenyl)-N-[[4-(ethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46597950
1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;1-(3-chlorophenyl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide;[3-(trifluoromethyl)phenyl]methanamine
CID 159026578
2-[6-[[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]naphthalen-2-yl]oxyacetic acid
CID 10118010
propan-2-yl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate
CID 56543628

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (CID 87446352) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnn(-c2ccc(C(F)(F)F)cc2)c1C(F)(F)F.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is CKPIFTMGKVXWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F12N3O/c22-18(23,24)11-1-3-14(4-2-11)36-16(21(31,32)33)15(9-35-36)17(37)34-8-10-5-12(19(25,26)27)7-13(6-10)20(28,29)30/h1-7,9H,8H2,(H,34,37).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 549.32 g/mol, XLogP of 6.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 87446352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).