(4-methoxy-1-methylpyrazol-5-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine

C12H10F5N3O — CID 105046927

IUPAC(4-methoxy-1-methylpyrazol-5-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine
SMILESCOc1cnn(C)c1C(N)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H10F5N3O/c1-20-12(4(21-2)3-19-20)11(18)5-6(13)8(15)10(17)9(16)7(5)14/h3,11H,18H2,1-2H3
InChIKeySHQAKIOJIVZEIN-UHFFFAOYSA-N
MW307.22 g/mol
LogP2.17
Rot. Bonds3

About (4-methoxy-1-methylpyrazol-5-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine

(4-methoxy-1-methylpyrazol-5-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine (PubChem CID 105046927) has the molecular formula C12H10F5N3O and a molecular weight of 307.22 g/mol. Its IUPAC name is (4-methoxy-1-methylpyrazol-5-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine.

Molecular Properties

Compound Name(4-methoxy-1-methylpyrazol-5-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine
PubChem CID105046927
Molecular FormulaC12H10F5N3O
Molecular Weight307.22 g/mol
Exact Mass307.07
IUPAC Name(4-methoxy-1-methylpyrazol-5-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine
SMILESCOc1cnn(C)c1C(N)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H10F5N3O/c1-20-12(4(21-2)3-19-20)11(18)5-6(13)8(15)10(17)9(16)7(5)14/h3,11H,18H2,1-2H3
InChIKeySHQAKIOJIVZEIN-UHFFFAOYSA-N
XLogP2.17
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(4-methoxy-1-methylpyrazol-5-yl)-(4-propan-2-ylphenyl)methanamine
CID 114646467
1-(4-methoxy-1-methylpyrazol-5-yl)-2,2-dimethylbutan-1-amine
CID 105047205
(4-methoxy-1-methylpyrazol-5-yl)-(5-methyl-3-pyridinyl)methanamine
CID 105186353
(4-methoxy-3-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine
CID 114659334
cyclopropyl-(4-methoxy-1-methylpyrazol-5-yl)methanamine
CID 114646874
1-(4-methoxy-1-methylpyrazol-5-yl)-2-methylbutan-1-amine
CID 114651682
(2,5-dimethylfuran-3-yl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine
CID 105047134
2,2-difluoro-1-(4-methoxy-1-methylpyrazol-5-yl)ethanol
CID 114645393
1-(4-methoxy-1-methylpyrazol-5-yl)ethylhydrazine
CID 105201324
(3-chloro-2-pyridinyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine
CID 103443925
(3-bromo-5-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine
CID 105047093
(4-methoxy-1-methylpyrazol-5-yl)-(3-methyl-2-pyridinyl)methanamine
CID 114648978

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-1-methylpyrazol-5-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine?
The IUPAC name of (4-methoxy-1-methylpyrazol-5-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine (CID 105046927) is (4-methoxy-1-methylpyrazol-5-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine.
What is the SMILES notation for (4-methoxy-1-methylpyrazol-5-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine?
The canonical SMILES for (4-methoxy-1-methylpyrazol-5-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine is COc1cnn(C)c1C(N)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (4-methoxy-1-methylpyrazol-5-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine?
The InChIKey is SHQAKIOJIVZEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F5N3O/c1-20-12(4(21-2)3-19-20)11(18)5-6(13)8(15)10(17)9(16)7(5)14/h3,11H,18H2,1-2H3.
What are the key properties of (4-methoxy-1-methylpyrazol-5-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine?
(4-methoxy-1-methylpyrazol-5-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine has a molecular weight of 307.22 g/mol, XLogP of 2.17, 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)-(2,3,4,5,6-pentafluorophenyl)methanamine is sourced from PubChem (CID 105046927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).