N-(3-amino-5-chlorophenyl)-1-(4-hydroxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C17H12ClF3N4O2 — CID 146167536

IUPACN-(3-amino-5-chlorophenyl)-1-(4-hydroxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNc1cc(Cl)cc(NC(=O)c2cnn(-c3ccc(O)cc3)c2C(F)(F)F)c1
InChIInChI=1S/C17H12ClF3N4O2/c18-9-5-10(22)7-11(6-9)24-16(27)14-8-23-25(15(14)17(19,20)21)12-1-3-13(26)4-2-12/h1-8,26H,22H2,(H,24,27)
InChIKeyHSNZMXWPNZXGOS-UHFFFAOYSA-N
MW396.76 g/mol
LogP4.08
Rot. Bonds3

About N-(3-amino-5-chlorophenyl)-1-(4-hydroxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-(3-amino-5-chlorophenyl)-1-(4-hydroxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 146167536) has the molecular formula C17H12ClF3N4O2 and a molecular weight of 396.76 g/mol. Its IUPAC name is N-(3-amino-5-chlorophenyl)-1-(4-hydroxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-amino-5-chlorophenyl)-1-(4-hydroxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID146167536
Molecular FormulaC17H12ClF3N4O2
Molecular Weight396.76 g/mol
Exact Mass396.06
IUPAC NameN-(3-amino-5-chlorophenyl)-1-(4-hydroxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNc1cc(Cl)cc(NC(=O)c2cnn(-c3ccc(O)cc3)c2C(F)(F)F)c1
InChIInChI=1S/C17H12ClF3N4O2/c18-9-5-10(22)7-11(6-9)24-16(27)14-8-23-25(15(14)17(19,20)21)12-1-3-13(26)4-2-12/h1-8,26H,22H2,(H,24,27)
InChIKeyHSNZMXWPNZXGOS-UHFFFAOYSA-N
XLogP4.08
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.76
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-hydroxyanilino)prop-2-en-1-one
CID 127049542
1-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 2808020
N-(4-chloro-2-hydroxy-phenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 71579623
1-(4-chlorophenyl)-N-[(3-hydroxyphenyl)methyl]-5-methylpyrazole-4-carboxamide
CID 155533083
N-(4-methoxyphenyl)-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 3516648
1-[(2-chlorophenyl)methyl]-N-(4-hydroxyphenyl)pyrazole-4-carboxamide
CID 75418587
1-(4-chlorophenyl)-5-propyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
CID 2808022
1-(4-chlorophenyl)-N-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 32728278
1-(4-chlorophenyl)-N-(4-ethoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46827915
1-(4-chlorophenyl)-N-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 87446456
phenyl N'-[3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]carbamimidate
CID 89362882
1-(4-chlorophenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 90841031

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-5-chlorophenyl)-1-(4-hydroxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(3-amino-5-chlorophenyl)-1-(4-hydroxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 146167536) is N-(3-amino-5-chlorophenyl)-1-(4-hydroxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(3-amino-5-chlorophenyl)-1-(4-hydroxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(3-amino-5-chlorophenyl)-1-(4-hydroxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is Nc1cc(Cl)cc(NC(=O)c2cnn(-c3ccc(O)cc3)c2C(F)(F)F)c1.
What is the InChIKey of N-(3-amino-5-chlorophenyl)-1-(4-hydroxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is HSNZMXWPNZXGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O2/c18-9-5-10(22)7-11(6-9)24-16(27)14-8-23-25(15(14)17(19,20)21)12-1-3-13(26)4-2-12/h1-8,26H,22H2,(H,24,27).
What are the key properties of N-(3-amino-5-chlorophenyl)-1-(4-hydroxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-(3-amino-5-chlorophenyl)-1-(4-hydroxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 396.76 g/mol, XLogP of 4.08, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-5-chlorophenyl)-1-(4-hydroxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 146167536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).