[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]carbamic acid

C12H10F3N3O2 — CID 139466701

IUPAC[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]carbamic acid
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)O)cc1
InChIInChI=1S/C12H10F3N3O2/c1-18-9(6-10(17-18)12(13,14)15)7-2-4-8(5-3-7)16-11(19)20/h2-6,16H,1H3,(H,19,20)
InChIKeyKOJVMLLXLXSMAC-UHFFFAOYSA-N
MW285.23 g/mol
LogP3.20
Rot. Bonds2

About [4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]carbamic acid

[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]carbamic acid (PubChem CID 139466701) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.23 g/mol. Its IUPAC name is [4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]carbamic acid
PubChem CID139466701
Molecular FormulaC12H10F3N3O2
Molecular Weight285.23 g/mol
Exact Mass285.07
IUPAC Name[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]carbamic acid
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)O)cc1
InChIInChI=1S/C12H10F3N3O2/c1-18-9(6-10(17-18)12(13,14)15)7-2-4-8(5-3-7)16-11(19)20/h2-6,16H,1H3,(H,19,20)
InChIKeyKOJVMLLXLXSMAC-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]carbamic acid?
The IUPAC name of [4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]carbamic acid (CID 139466701) is [4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]carbamic acid.
What is the SMILES notation for [4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]carbamic acid?
The canonical SMILES for [4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]carbamic acid is Cn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)O)cc1.
What is the InChIKey of [4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]carbamic acid?
The InChIKey is KOJVMLLXLXSMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c1-18-9(6-10(17-18)12(13,14)15)7-2-4-8(5-3-7)16-11(19)20/h2-6,16H,1H3,(H,19,20).
What are the key properties of [4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]carbamic acid?
[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]carbamic acid has a molecular weight of 285.23 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]carbamic acid is sourced from PubChem (CID 139466701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).