(4-methylphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamic acid

C12H10F3N3O2 — CID 66876683

IUPAC(4-methylphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamic acid
SMILESCc1ccc(N(C(=O)O)c2cc(C(F)(F)F)[nH]n2)cc1
InChIInChI=1S/C12H10F3N3O2/c1-7-2-4-8(5-3-7)18(11(19)20)10-6-9(16-17-10)12(13,14)15/h2-6H,1H3,(H,16,17)(H,19,20)
InChIKeyZFJUTGXZMGDCBO-UHFFFAOYSA-N
MW285.23 g/mol
LogP3.55
Rot. Bonds2

About (4-methylphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamic acid

(4-methylphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamic acid (PubChem CID 66876683) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.23 g/mol. Its IUPAC name is (4-methylphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamic acid.

Molecular Properties

Compound Name(4-methylphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamic acid
PubChem CID66876683
Molecular FormulaC12H10F3N3O2
Molecular Weight285.23 g/mol
Exact Mass285.07
IUPAC Name(4-methylphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamic acid
SMILESCc1ccc(N(C(=O)O)c2cc(C(F)(F)F)[nH]n2)cc1
InChIInChI=1S/C12H10F3N3O2/c1-7-2-4-8(5-3-7)18(11(19)20)10-6-9(16-17-10)12(13,14)15/h2-6H,1H3,(H,16,17)(H,19,20)
InChIKeyZFJUTGXZMGDCBO-UHFFFAOYSA-N
XLogP3.55
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamic acid?
The IUPAC name of (4-methylphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamic acid (CID 66876683) is (4-methylphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamic acid.
What is the SMILES notation for (4-methylphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamic acid?
The canonical SMILES for (4-methylphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamic acid is Cc1ccc(N(C(=O)O)c2cc(C(F)(F)F)[nH]n2)cc1.
What is the InChIKey of (4-methylphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamic acid?
The InChIKey is ZFJUTGXZMGDCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c1-7-2-4-8(5-3-7)18(11(19)20)10-6-9(16-17-10)12(13,14)15/h2-6H,1H3,(H,16,17)(H,19,20).
What are the key properties of (4-methylphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamic acid?
(4-methylphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamic acid has a molecular weight of 285.23 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamic acid is sourced from PubChem (CID 66876683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).