1-(1-ethylpyrazol-4-yl)-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)methanamine

C13H12F5N3 — CID 115815335

IUPAC1-(1-ethylpyrazol-4-yl)-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)methanamine
SMILESCCn1cc(C(NC)c2c(F)c(F)c(F)c(F)c2F)cn1
InChIInChI=1S/C13H12F5N3/c1-3-21-5-6(4-20-21)13(19-2)7-8(14)10(16)12(18)11(17)9(7)15/h4-5,13,19H,3H2,1-2H3
InChIKeyRNFJRKOLFWIRDW-UHFFFAOYSA-N
MW305.25 g/mol
LogP2.91
Rot. Bonds4

About 1-(1-ethylpyrazol-4-yl)-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)methanamine

1-(1-ethylpyrazol-4-yl)-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)methanamine (PubChem CID 115815335) has the molecular formula C13H12F5N3 and a molecular weight of 305.25 g/mol. Its IUPAC name is 1-(1-ethylpyrazol-4-yl)-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)methanamine.

Molecular Properties

Compound Name1-(1-ethylpyrazol-4-yl)-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)methanamine
PubChem CID115815335
Molecular FormulaC13H12F5N3
Molecular Weight305.25 g/mol
Exact Mass305.10
IUPAC Name1-(1-ethylpyrazol-4-yl)-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)methanamine
SMILESCCn1cc(C(NC)c2c(F)c(F)c(F)c(F)c2F)cn1
InChIInChI=1S/C13H12F5N3/c1-3-21-5-6(4-20-21)13(19-2)7-8(14)10(16)12(18)11(17)9(7)15/h4-5,13,19H,3H2,1-2H3
InChIKeyRNFJRKOLFWIRDW-UHFFFAOYSA-N
XLogP2.91
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-(3-chloro-4-fluorophenyl)-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine
CID 55181977
1-(3,4-dichlorophenyl)-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine
CID 81492094
[(1-ethylpyrazol-4-yl)-(5-fluoro-2-pyridinyl)methyl]hydrazine
CID 105248339
N-[(1-ethylpyrazol-4-yl)-(5-fluoro-3-pyridinyl)methyl]ethanamine
CID 105108938
N-[(3-bromo-2-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine
CID 107952538
N-[(2-bromo-6-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine
CID 114887322
1-(1-ethylpyrazol-4-yl)-N-methylhexan-1-amine
CID 115816258
(2,6-difluoro-3-methylphenyl)-(1-ethylpyrazol-4-yl)methanol
CID 82819469
1-(1-ethylpyrazol-4-yl)-N-methyldodecan-1-amine
CID 115816091
[(1-ethylpyrazol-4-yl)-(4-methylphenyl)methyl]hydrazine
CID 105194304
1-(7-bromo-1-benzofuran-2-yl)-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine
CID 105109370
2-(1-ethylpyrazol-4-yl)-1-(4-fluorophenyl)-N-methylethanamine
CID 55041100

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpyrazol-4-yl)-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)methanamine?
The IUPAC name of 1-(1-ethylpyrazol-4-yl)-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)methanamine (CID 115815335) is 1-(1-ethylpyrazol-4-yl)-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)methanamine.
What is the SMILES notation for 1-(1-ethylpyrazol-4-yl)-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)methanamine?
The canonical SMILES for 1-(1-ethylpyrazol-4-yl)-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)methanamine is CCn1cc(C(NC)c2c(F)c(F)c(F)c(F)c2F)cn1.
What is the InChIKey of 1-(1-ethylpyrazol-4-yl)-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)methanamine?
The InChIKey is RNFJRKOLFWIRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F5N3/c1-3-21-5-6(4-20-21)13(19-2)7-8(14)10(16)12(18)11(17)9(7)15/h4-5,13,19H,3H2,1-2H3.
What are the key properties of 1-(1-ethylpyrazol-4-yl)-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)methanamine?
1-(1-ethylpyrazol-4-yl)-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)methanamine has a molecular weight of 305.25 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpyrazol-4-yl)-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)methanamine is sourced from PubChem (CID 115815335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).