[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamic acid

C12H10F3N3O2 — CID 170168452

IUPAC[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamic acid
SMILESCc1ccccc1-n1ncc(NC(=O)O)c1C(F)(F)F
InChIInChI=1S/C12H10F3N3O2/c1-7-4-2-3-5-9(7)18-10(12(13,14)15)8(6-16-18)17-11(19)20/h2-6,17H,1H3,(H,19,20)
InChIKeyIUCGFGVMEUCKIS-UHFFFAOYSA-N
MW285.23 g/mol
LogP3.29
Rot. Bonds2

About [1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamic acid

[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamic acid (PubChem CID 170168452) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.23 g/mol. Its IUPAC name is [1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamic acid
PubChem CID170168452
Molecular FormulaC12H10F3N3O2
Molecular Weight285.23 g/mol
Exact Mass285.07
IUPAC Name[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamic acid
SMILESCc1ccccc1-n1ncc(NC(=O)O)c1C(F)(F)F
InChIInChI=1S/C12H10F3N3O2/c1-7-4-2-3-5-9(7)18-10(12(13,14)15)8(6-16-18)17-11(19)20/h2-6,17H,1H3,(H,19,20)
InChIKeyIUCGFGVMEUCKIS-UHFFFAOYSA-N
XLogP3.29
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-hydroxy-5-methylphenyl)-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 60562342
N-(2-amino-2-methylpropyl)-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119630562
azocan-1-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 55604786
1-(2-methylphenyl)-N-(4-propylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112819239
1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 82201368
(2-hydroxyphenyl)-[4-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]methanone
CID 55850609
[4-(methylamino)piperidin-1-yl]-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;hydrochloride
CID 119563921
N-[3-(difluoromethoxy)phenyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55778864
N-[4-(2-amino-2-oxoethoxy)phenyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55608969
1-(2-methylphenyl)-N-piperidin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride
CID 119390307
N-(5-cyano-2-methoxyphenyl)-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 154806675
(4-aminopiperidin-1-yl)-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 119376801

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamic acid?
The IUPAC name of [1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamic acid (CID 170168452) is [1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamic acid.
What is the SMILES notation for [1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamic acid?
The canonical SMILES for [1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamic acid is Cc1ccccc1-n1ncc(NC(=O)O)c1C(F)(F)F.
What is the InChIKey of [1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamic acid?
The InChIKey is IUCGFGVMEUCKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c1-7-4-2-3-5-9(7)18-10(12(13,14)15)8(6-16-18)17-11(19)20/h2-6,17H,1H3,(H,19,20).
What are the key properties of [1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamic acid?
[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamic acid has a molecular weight of 285.23 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamic acid is sourced from PubChem (CID 170168452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).