4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(hydroxyiminomethyl)indol-1-yl]-3-fluorophenol

C20H17FN4O2 — CID 140566185

IUPAC4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(hydroxyiminomethyl)indol-1-yl]-3-fluorophenol
SMILESCc1n[nH]c(C)c1-c1c(C=NO)c2ccccc2n1-c1ccc(O)cc1F
InChIInChI=1S/C20H17FN4O2/c1-11-19(12(2)24-23-11)20-15(10-22-27)14-5-3-4-6-17(14)25(20)18-8-7-13(26)9-16(18)21/h3-10,26-27H,1-2H3,(H,23,24)
InChIKeyBMQVPAMYXDWFGR-UHFFFAOYSA-N
MW364.38 g/mol
LogP4.29
Rot. Bonds3

About 4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(hydroxyiminomethyl)indol-1-yl]-3-fluorophenol

4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(hydroxyiminomethyl)indol-1-yl]-3-fluorophenol (PubChem CID 140566185) has the molecular formula C20H17FN4O2 and a molecular weight of 364.38 g/mol. Its IUPAC name is 4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(hydroxyiminomethyl)indol-1-yl]-3-fluorophenol.

Molecular Properties

Compound Name4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(hydroxyiminomethyl)indol-1-yl]-3-fluorophenol
PubChem CID140566185
Molecular FormulaC20H17FN4O2
Molecular Weight364.38 g/mol
Exact Mass364.13
IUPAC Name4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(hydroxyiminomethyl)indol-1-yl]-3-fluorophenol
SMILESCc1n[nH]c(C)c1-c1c(C=NO)c2ccccc2n1-c1ccc(O)cc1F
InChIInChI=1S/C20H17FN4O2/c1-11-19(12(2)24-23-11)20-15(10-22-27)14-5-3-4-6-17(14)25(20)18-8-7-13(26)9-16(18)21/h3-10,26-27H,1-2H3,(H,23,24)
InChIKeyBMQVPAMYXDWFGR-UHFFFAOYSA-N
XLogP4.29
TPSA86.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(hydroxyiminomethyl)indol-1-yl]-3-fluorophenol?
The IUPAC name of 4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(hydroxyiminomethyl)indol-1-yl]-3-fluorophenol (CID 140566185) is 4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(hydroxyiminomethyl)indol-1-yl]-3-fluorophenol.
What is the SMILES notation for 4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(hydroxyiminomethyl)indol-1-yl]-3-fluorophenol?
The canonical SMILES for 4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(hydroxyiminomethyl)indol-1-yl]-3-fluorophenol is Cc1n[nH]c(C)c1-c1c(C=NO)c2ccccc2n1-c1ccc(O)cc1F.
What is the InChIKey of 4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(hydroxyiminomethyl)indol-1-yl]-3-fluorophenol?
The InChIKey is BMQVPAMYXDWFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2/c1-11-19(12(2)24-23-11)20-15(10-22-27)14-5-3-4-6-17(14)25(20)18-8-7-13(26)9-16(18)21/h3-10,26-27H,1-2H3,(H,23,24).
What are the key properties of 4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(hydroxyiminomethyl)indol-1-yl]-3-fluorophenol?
4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(hydroxyiminomethyl)indol-1-yl]-3-fluorophenol has a molecular weight of 364.38 g/mol, XLogP of 4.29, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(hydroxyiminomethyl)indol-1-yl]-3-fluorophenol is sourced from PubChem (CID 140566185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).