N-[(2-ethylpyrazol-3-yl)methyl]-2,3,4,5,6-pentafluoroaniline

C12H10F5N3 — CID 114555991

IUPACN-[(2-ethylpyrazol-3-yl)methyl]-2,3,4,5,6-pentafluoroaniline
SMILESCCn1nccc1CNc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H10F5N3/c1-2-20-6(3-4-19-20)5-18-12-10(16)8(14)7(13)9(15)11(12)17/h3-4,18H,2,5H2,1H3
InChIKeyLEZZEBXJFGWYKO-UHFFFAOYSA-N
MW291.22 g/mol
LogP3.21
Rot. Bonds4

About N-[(2-ethylpyrazol-3-yl)methyl]-2,3,4,5,6-pentafluoroaniline

N-[(2-ethylpyrazol-3-yl)methyl]-2,3,4,5,6-pentafluoroaniline (PubChem CID 114555991) has the molecular formula C12H10F5N3 and a molecular weight of 291.22 g/mol. Its IUPAC name is N-[(2-ethylpyrazol-3-yl)methyl]-2,3,4,5,6-pentafluoroaniline.

Molecular Properties

Compound NameN-[(2-ethylpyrazol-3-yl)methyl]-2,3,4,5,6-pentafluoroaniline
PubChem CID114555991
Molecular FormulaC12H10F5N3
Molecular Weight291.22 g/mol
Exact Mass291.08
IUPAC NameN-[(2-ethylpyrazol-3-yl)methyl]-2,3,4,5,6-pentafluoroaniline
SMILESCCn1nccc1CNc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H10F5N3/c1-2-20-6(3-4-19-20)5-18-12-10(16)8(14)7(13)9(15)11(12)17/h3-4,18H,2,5H2,1H3
InChIKeyLEZZEBXJFGWYKO-UHFFFAOYSA-N
XLogP3.21
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 53.21
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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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethylpyrazol-3-yl)methyl]-2,3,4,5,6-pentafluoroaniline?
The IUPAC name of N-[(2-ethylpyrazol-3-yl)methyl]-2,3,4,5,6-pentafluoroaniline (CID 114555991) is N-[(2-ethylpyrazol-3-yl)methyl]-2,3,4,5,6-pentafluoroaniline.
What is the SMILES notation for N-[(2-ethylpyrazol-3-yl)methyl]-2,3,4,5,6-pentafluoroaniline?
The canonical SMILES for N-[(2-ethylpyrazol-3-yl)methyl]-2,3,4,5,6-pentafluoroaniline is CCn1nccc1CNc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-[(2-ethylpyrazol-3-yl)methyl]-2,3,4,5,6-pentafluoroaniline?
The InChIKey is LEZZEBXJFGWYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F5N3/c1-2-20-6(3-4-19-20)5-18-12-10(16)8(14)7(13)9(15)11(12)17/h3-4,18H,2,5H2,1H3.
What are the key properties of N-[(2-ethylpyrazol-3-yl)methyl]-2,3,4,5,6-pentafluoroaniline?
N-[(2-ethylpyrazol-3-yl)methyl]-2,3,4,5,6-pentafluoroaniline has a molecular weight of 291.22 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethylpyrazol-3-yl)methyl]-2,3,4,5,6-pentafluoroaniline is sourced from PubChem (CID 114555991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).