N-[2-(hydroxymethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;2-iodopropane;1-methyl-N-[2-(propan-2-yloxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C32H37F6IN6O4 — CID 161349941

IUPACN-[2-(hydroxymethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;2-iodopropane;1-methyl-N-[2-(propan-2-yloxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)I.CC(C)OCc1ccccc1NC(=O)c1cn(C)nc1C(F)(F)F.Cn1cc(C(=O)Nc2ccccc2CO)c(C(F)(F)F)n1
InChIInChI=1S/C16H18F3N3O2.C13H12F3N3O2.C3H7I/c1-10(2)24-9-11-6-4-5-7-13(11)20-15(23)12-8-22(3)21-14(12)16(17,18)19;1-19-6-9(11(18-19)13(14,15)16)12(21)17-10-5-3-2-4-8(10)7-20;1-3(2)4/h4-8,10H,9H2,1-3H3,(H,20,23);2-6,20H,7H2,1H3,(H,17,21);3H,1-2H3
InChIKeyVNUJGWDPPUPYTK-UHFFFAOYSA-N
MW810.58 g/mol
LogP7.63
Rot. Bonds8

About N-[2-(hydroxymethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;2-iodopropane;1-methyl-N-[2-(propan-2-yloxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[2-(hydroxymethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;2-iodopropane;1-methyl-N-[2-(propan-2-yloxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 161349941) has the molecular formula C32H37F6IN6O4 and a molecular weight of 810.58 g/mol. Its IUPAC name is N-[2-(hydroxymethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;2-iodopropane;1-methyl-N-[2-(propan-2-yloxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(hydroxymethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;2-iodopropane;1-methyl-N-[2-(propan-2-yloxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID161349941
Molecular FormulaC32H37F6IN6O4
Molecular Weight810.58 g/mol
Exact Mass810.18
IUPAC NameN-[2-(hydroxymethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;2-iodopropane;1-methyl-N-[2-(propan-2-yloxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)I.CC(C)OCc1ccccc1NC(=O)c1cn(C)nc1C(F)(F)F.Cn1cc(C(=O)Nc2ccccc2CO)c(C(F)(F)F)n1
InChIInChI=1S/C16H18F3N3O2.C13H12F3N3O2.C3H7I/c1-10(2)24-9-11-6-4-5-7-13(11)20-15(23)12-8-22(3)21-14(12)16(17,18)19;1-19-6-9(11(18-19)13(14,15)16)12(21)17-10-5-3-2-4-8(10)7-20;1-3(2)4/h4-8,10H,9H2,1-3H3,(H,20,23);2-6,20H,7H2,1H3,(H,17,21);3H,1-2H3
InChIKeyVNUJGWDPPUPYTK-UHFFFAOYSA-N
XLogP7.63
TPSA123.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.58
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-N-[2-(propan-2-yloxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 59559824
1-methyl-N-[2-(C-methyl-N-phenoxycarbonimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 72611272
N-[2-(2-bromophenoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 132576443
ethane;N-[2-[4-[(E)-methoxyiminomethyl]phenyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 142109319
N-[2-(5-chloro-2-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 68915098
1-methyl-N-[2-(3-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 150231794
N-(2-fluoro-4-phenylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 166193265
N-[2-(3-cyclopropylcyclobutyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 70888464
N-[4-(methanesulfonamido)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87020352
N-(2,5-dimethylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008319
N-[2-(2-cyclopropylcyclopropyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 16718598
N-[4-fluoro-2-(4-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 66917224

Frequently Asked Questions

What is the IUPAC name of N-[2-(hydroxymethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;2-iodopropane;1-methyl-N-[2-(propan-2-yloxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-(hydroxymethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;2-iodopropane;1-methyl-N-[2-(propan-2-yloxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 161349941) is N-[2-(hydroxymethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;2-iodopropane;1-methyl-N-[2-(propan-2-yloxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(hydroxymethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;2-iodopropane;1-methyl-N-[2-(propan-2-yloxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(hydroxymethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;2-iodopropane;1-methyl-N-[2-(propan-2-yloxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is CC(C)I.CC(C)OCc1ccccc1NC(=O)c1cn(C)nc1C(F)(F)F.Cn1cc(C(=O)Nc2ccccc2CO)c(C(F)(F)F)n1.
What is the InChIKey of N-[2-(hydroxymethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;2-iodopropane;1-methyl-N-[2-(propan-2-yloxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is VNUJGWDPPUPYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2.C13H12F3N3O2.C3H7I/c1-10(2)24-9-11-6-4-5-7-13(11)20-15(23)12-8-22(3)21-14(12)16(17,18)19;1-19-6-9(11(18-19)13(14,15)16)12(21)17-10-5-3-2-4-8(10)7-20;1-3(2)4/h4-8,10H,9H2,1-3H3,(H,20,23);2-6,20H,7H2,1H3,(H,17,21);3H,1-2H3.
What are the key properties of N-[2-(hydroxymethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;2-iodopropane;1-methyl-N-[2-(propan-2-yloxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[2-(hydroxymethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;2-iodopropane;1-methyl-N-[2-(propan-2-yloxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 810.58 g/mol, XLogP of 7.63, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(hydroxymethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;2-iodopropane;1-methyl-N-[2-(propan-2-yloxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 161349941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).