4-[3-ethyl-4-[(E)-hydroxyiminomethyl]-5-(1-methylpyrrol-2-yl)pyrazol-1-yl]-2,3-difluorophenol

C17H16F2N4O2 — CID 52913185

IUPAC4-[3-ethyl-4-[(E)-hydroxyiminomethyl]-5-(1-methylpyrrol-2-yl)pyrazol-1-yl]-2,3-difluorophenol
SMILESCCc1nn(-c2ccc(O)c(F)c2F)c(-c2cccn2C)c1/C=N/O
InChIInChI=1S/C17H16F2N4O2/c1-3-11-10(9-20-25)17(13-5-4-8-22(13)2)23(21-11)12-6-7-14(24)16(19)15(12)18/h4-9,24-25H,3H2,1-2H3/b20-9+
InChIKeyFASREIMCXQPTGP-AWQFTUOYSA-N
MW346.34 g/mol
LogP3.23
Rot. Bonds4

About 4-[3-ethyl-4-[(E)-hydroxyiminomethyl]-5-(1-methylpyrrol-2-yl)pyrazol-1-yl]-2,3-difluorophenol

4-[3-ethyl-4-[(E)-hydroxyiminomethyl]-5-(1-methylpyrrol-2-yl)pyrazol-1-yl]-2,3-difluorophenol (PubChem CID 52913185) has the molecular formula C17H16F2N4O2 and a molecular weight of 346.34 g/mol. Its IUPAC name is 4-[3-ethyl-4-[(E)-hydroxyiminomethyl]-5-(1-methylpyrrol-2-yl)pyrazol-1-yl]-2,3-difluorophenol.

Molecular Properties

Compound Name4-[3-ethyl-4-[(E)-hydroxyiminomethyl]-5-(1-methylpyrrol-2-yl)pyrazol-1-yl]-2,3-difluorophenol
PubChem CID52913185
Molecular FormulaC17H16F2N4O2
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name4-[3-ethyl-4-[(E)-hydroxyiminomethyl]-5-(1-methylpyrrol-2-yl)pyrazol-1-yl]-2,3-difluorophenol
SMILESCCc1nn(-c2ccc(O)c(F)c2F)c(-c2cccn2C)c1/C=N/O
InChIInChI=1S/C17H16F2N4O2/c1-3-11-10(9-20-25)17(13-5-4-8-22(13)2)23(21-11)12-6-7-14(24)16(19)15(12)18/h4-9,24-25H,3H2,1-2H3/b20-9+
InChIKeyFASREIMCXQPTGP-AWQFTUOYSA-N
XLogP3.23
TPSA75.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-ethyl-4-[(E)-hydroxyiminomethyl]-5-(1-methylpyrrol-2-yl)pyrazol-1-yl]-2,3-difluorophenol?
The IUPAC name of 4-[3-ethyl-4-[(E)-hydroxyiminomethyl]-5-(1-methylpyrrol-2-yl)pyrazol-1-yl]-2,3-difluorophenol (CID 52913185) is 4-[3-ethyl-4-[(E)-hydroxyiminomethyl]-5-(1-methylpyrrol-2-yl)pyrazol-1-yl]-2,3-difluorophenol.
What is the SMILES notation for 4-[3-ethyl-4-[(E)-hydroxyiminomethyl]-5-(1-methylpyrrol-2-yl)pyrazol-1-yl]-2,3-difluorophenol?
The canonical SMILES for 4-[3-ethyl-4-[(E)-hydroxyiminomethyl]-5-(1-methylpyrrol-2-yl)pyrazol-1-yl]-2,3-difluorophenol is CCc1nn(-c2ccc(O)c(F)c2F)c(-c2cccn2C)c1/C=N/O.
What is the InChIKey of 4-[3-ethyl-4-[(E)-hydroxyiminomethyl]-5-(1-methylpyrrol-2-yl)pyrazol-1-yl]-2,3-difluorophenol?
The InChIKey is FASREIMCXQPTGP-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H16F2N4O2/c1-3-11-10(9-20-25)17(13-5-4-8-22(13)2)23(21-11)12-6-7-14(24)16(19)15(12)18/h4-9,24-25H,3H2,1-2H3/b20-9+.
What are the key properties of 4-[3-ethyl-4-[(E)-hydroxyiminomethyl]-5-(1-methylpyrrol-2-yl)pyrazol-1-yl]-2,3-difluorophenol?
4-[3-ethyl-4-[(E)-hydroxyiminomethyl]-5-(1-methylpyrrol-2-yl)pyrazol-1-yl]-2,3-difluorophenol has a molecular weight of 346.34 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethyl-4-[(E)-hydroxyiminomethyl]-5-(1-methylpyrrol-2-yl)pyrazol-1-yl]-2,3-difluorophenol is sourced from PubChem (CID 52913185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).