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

C22H21ClF3N3O2 — CID 19852198

IUPAC5-(4-chlorophenyl)-4-methyl-4-(2-methylprop-2-enyl)-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide
SMILESC=C(C)CC1(C)CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClF3N3O2/c1-14(2)12-21(3)13-29(28-19(21)15-4-6-16(23)7-5-15)20(30)27-17-8-10-18(11-9-17)31-22(24,25)26/h4-11H,1,12-13H2,2-3H3,(H,27,30)
InChIKeyAVZRWBONFNDWRP-UHFFFAOYSA-N
MW451.88 g/mol
LogP6.46
Rot. Bonds5

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

5-(4-chlorophenyl)-4-methyl-4-(2-methylprop-2-enyl)-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide (PubChem CID 19852198) has the molecular formula C22H21ClF3N3O2 and a molecular weight of 451.88 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-methyl-4-(2-methylprop-2-enyl)-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-methyl-4-(2-methylprop-2-enyl)-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide
PubChem CID19852198
Molecular FormulaC22H21ClF3N3O2
Molecular Weight451.88 g/mol
Exact Mass451.13
IUPAC Name5-(4-chlorophenyl)-4-methyl-4-(2-methylprop-2-enyl)-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide
SMILESC=C(C)CC1(C)CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClF3N3O2/c1-14(2)12-21(3)13-29(28-19(21)15-4-6-16(23)7-5-15)20(30)27-17-8-10-18(11-9-17)31-22(24,25)26/h4-11H,1,12-13H2,2-3H3,(H,27,30)
InChIKeyAVZRWBONFNDWRP-UHFFFAOYSA-N
XLogP6.46
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.88
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorophenyl)-4-(methylsulfanylmethyl)-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide
CID 19852747
ethyl 5-(4-chlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-4-carboxylate
CID 19852238
4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide
CID 88626951
5-(4-chlorophenyl)-4-(3-cyanopropyl)-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide
CID 19852872
4-acetyl-N,5-bis(4-chlorophenyl)-4-methyl-3H-pyrazole-2-carboxamide
CID 19852210
5-(4-chlorophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carbonyl chloride
CID 18980972
5-(4-chlorophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylic acid
CID 18980917
methyl 4-[[5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazol-4-yl]sulfanyl]butanoate
CID 54363812
ethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate
CID 139656873
N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-prop-2-enyl-3H-pyrazole-2-carboxamide
CID 19852722
4-benzoyl-N,5-bis(4-chlorophenyl)-4-methyl-3H-pyrazole-2-carboxamide
CID 19852791
2-[(4S)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 41167122

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-methyl-4-(2-methylprop-2-enyl)-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-4-methyl-4-(2-methylprop-2-enyl)-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide (CID 19852198) is 5-(4-chlorophenyl)-4-methyl-4-(2-methylprop-2-enyl)-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-4-methyl-4-(2-methylprop-2-enyl)-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-4-methyl-4-(2-methylprop-2-enyl)-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide is C=C(C)CC1(C)CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)N=C1c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-4-methyl-4-(2-methylprop-2-enyl)-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide?
The InChIKey is AVZRWBONFNDWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O2/c1-14(2)12-21(3)13-29(28-19(21)15-4-6-16(23)7-5-15)20(30)27-17-8-10-18(11-9-17)31-22(24,25)26/h4-11H,1,12-13H2,2-3H3,(H,27,30).
What are the key properties of 5-(4-chlorophenyl)-4-methyl-4-(2-methylprop-2-enyl)-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide?
5-(4-chlorophenyl)-4-methyl-4-(2-methylprop-2-enyl)-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide has a molecular weight of 451.88 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-methyl-4-(2-methylprop-2-enyl)-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide is sourced from PubChem (CID 19852198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).