(4-methoxy-1-methylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methanamine

C12H12F3N3O — CID 105046967

IUPAC(4-methoxy-1-methylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methanamine
SMILESCOc1cnn(C)c1C(N)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H12F3N3O/c1-18-12(8(19-2)5-17-18)11(16)6-3-4-7(13)10(15)9(6)14/h3-5,11H,16H2,1-2H3
InChIKeyGVDCJTPIVCWBBK-UHFFFAOYSA-N
MW271.24 g/mol
LogP1.89
Rot. Bonds3

About (4-methoxy-1-methylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methanamine

(4-methoxy-1-methylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methanamine (PubChem CID 105046967) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is (4-methoxy-1-methylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methanamine.

Molecular Properties

Compound Name(4-methoxy-1-methylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methanamine
PubChem CID105046967
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name(4-methoxy-1-methylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methanamine
SMILESCOc1cnn(C)c1C(N)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H12F3N3O/c1-18-12(8(19-2)5-17-18)11(16)6-3-4-7(13)10(15)9(6)14/h3-5,11H,16H2,1-2H3
InChIKeyGVDCJTPIVCWBBK-UHFFFAOYSA-N
XLogP1.89
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxy-1-methylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methanamine?
The IUPAC name of (4-methoxy-1-methylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methanamine (CID 105046967) is (4-methoxy-1-methylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methanamine.
What is the SMILES notation for (4-methoxy-1-methylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methanamine?
The canonical SMILES for (4-methoxy-1-methylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methanamine is COc1cnn(C)c1C(N)c1ccc(F)c(F)c1F.
What is the InChIKey of (4-methoxy-1-methylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methanamine?
The InChIKey is GVDCJTPIVCWBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-18-12(8(19-2)5-17-18)11(16)6-3-4-7(13)10(15)9(6)14/h3-5,11H,16H2,1-2H3.
What are the key properties of (4-methoxy-1-methylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methanamine?
(4-methoxy-1-methylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methanamine has a molecular weight of 271.24 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-1-methylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methanamine is sourced from PubChem (CID 105046967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).