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

C14H16F3N3O — CID 105048161

IUPAC(4-methoxy-1-propan-2-ylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methanamine
SMILESCOc1cnn(C(C)C)c1C(N)c1ccc(F)c(F)c1F
InChIInChI=1S/C14H16F3N3O/c1-7(2)20-14(10(21-3)6-19-20)13(18)8-4-5-9(15)12(17)11(8)16/h4-7,13H,18H2,1-3H3
InChIKeyJGKPAIAVZYBZCG-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.94
Rot. Bonds4

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

(4-methoxy-1-propan-2-ylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methanamine (PubChem CID 105048161) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is (4-methoxy-1-propan-2-ylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methanamine.

Molecular Properties

Compound Name(4-methoxy-1-propan-2-ylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methanamine
PubChem CID105048161
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name(4-methoxy-1-propan-2-ylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methanamine
SMILESCOc1cnn(C(C)C)c1C(N)c1ccc(F)c(F)c1F
InChIInChI=1S/C14H16F3N3O/c1-7(2)20-14(10(21-3)6-19-20)13(18)8-4-5-9(15)12(17)11(8)16/h4-7,13H,18H2,1-3H3
InChIKeyJGKPAIAVZYBZCG-UHFFFAOYSA-N
XLogP2.94
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.94
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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Related Compounds

(2-fluoro-5-methylphenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanamine
CID 105048143
(2,6-difluoro-3-methylphenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanamine
CID 105048346
(1-ethyl-4-methoxypyrazol-5-yl)-(2,3,4-trifluorophenyl)methanamine
CID 105047748
(4-methoxy-1-propan-2-ylpyrazol-5-yl)-(3,4,5-trifluorophenyl)methanamine
CID 114648806
(2-bromo-3,4-difluorophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanol
CID 107538311
(3-fluorophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanamine
CID 114646284
(4-chloro-2-fluorophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanol
CID 114643601
[(2,5-difluorophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methyl]hydrazine
CID 105219395
(4-methoxy-1-propan-2-ylpyrazol-5-yl)-(4-methoxythiophen-2-yl)methanamine
CID 105048345
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-fluoro-3-methoxyphenyl)methanamine
CID 105042056
[(2-bromo-4-fluorophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methyl]hydrazine
CID 105339550
(3-ethoxyphenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanamine
CID 114646162

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-1-propan-2-ylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methanamine?
The IUPAC name of (4-methoxy-1-propan-2-ylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methanamine (CID 105048161) is (4-methoxy-1-propan-2-ylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methanamine.
What is the SMILES notation for (4-methoxy-1-propan-2-ylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methanamine?
The canonical SMILES for (4-methoxy-1-propan-2-ylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methanamine is COc1cnn(C(C)C)c1C(N)c1ccc(F)c(F)c1F.
What is the InChIKey of (4-methoxy-1-propan-2-ylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methanamine?
The InChIKey is JGKPAIAVZYBZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O/c1-7(2)20-14(10(21-3)6-19-20)13(18)8-4-5-9(15)12(17)11(8)16/h4-7,13H,18H2,1-3H3.
What are the key properties of (4-methoxy-1-propan-2-ylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methanamine?
(4-methoxy-1-propan-2-ylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methanamine has a molecular weight of 299.30 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-1-propan-2-ylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methanamine is sourced from PubChem (CID 105048161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).