N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

C15H16F3N3O2 — CID 19508161

IUPACN-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCc1cc(O)c(C(C)C)cc1NC(=O)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C15H16F3N3O2/c1-7(2)9-5-10(8(3)4-12(9)22)19-14(23)11-6-13(21-20-11)15(16,17)18/h4-7,22H,1-3H3,(H,19,23)(H,20,21)
InChIKeyDMDHDESNXUMFQB-UHFFFAOYSA-N
MW327.31 g/mol
LogP3.82
Rot. Bonds3

About N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (PubChem CID 19508161) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
PubChem CID19508161
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC NameN-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCc1cc(O)c(C(C)C)cc1NC(=O)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C15H16F3N3O2/c1-7(2)9-5-10(8(3)4-12(9)22)19-14(23)11-6-13(21-20-11)15(16,17)18/h4-7,22H,1-3H3,(H,19,23)(H,20,21)
InChIKeyDMDHDESNXUMFQB-UHFFFAOYSA-N
XLogP3.82
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (CID 19508161) is N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is Cc1cc(O)c(C(C)C)cc1NC(=O)c1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is DMDHDESNXUMFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c1-7(2)9-5-10(8(3)4-12(9)22)19-14(23)11-6-13(21-20-11)15(16,17)18/h4-7,22H,1-3H3,(H,19,23)(H,20,21).
What are the key properties of N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 327.31 g/mol, XLogP of 3.82, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 19508161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).