2-[(E)-cyclopropyloxyiminomethyl]-6-fluoro-4-[1-(4-pyrrolidin-1-ylphenyl)pyrazol-4-yl]phenol

C23H23FN4O2 — CID 155143614

IUPAC2-[(E)-cyclopropyloxyiminomethyl]-6-fluoro-4-[1-(4-pyrrolidin-1-ylphenyl)pyrazol-4-yl]phenol
SMILESOc1c(F)cc(-c2cnn(-c3ccc(N4CCCC4)cc3)c2)cc1/C=N/OC1CC1
InChIInChI=1S/C23H23FN4O2/c24-22-12-16(11-17(23(22)29)14-26-30-21-7-8-21)18-13-25-28(15-18)20-5-3-19(4-6-20)27-9-1-2-10-27/h3-6,11-15,21,29H,1-2,7-10H2/b26-14+
InChIKeyUWEDFHJTCQOVNK-VULFUBBASA-N
MW406.46 g/mol
LogP4.50
Rot. Bonds6

About 2-[(E)-cyclopropyloxyiminomethyl]-6-fluoro-4-[1-(4-pyrrolidin-1-ylphenyl)pyrazol-4-yl]phenol

2-[(E)-cyclopropyloxyiminomethyl]-6-fluoro-4-[1-(4-pyrrolidin-1-ylphenyl)pyrazol-4-yl]phenol (PubChem CID 155143614) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is 2-[(E)-cyclopropyloxyiminomethyl]-6-fluoro-4-[1-(4-pyrrolidin-1-ylphenyl)pyrazol-4-yl]phenol.

Molecular Properties

Compound Name2-[(E)-cyclopropyloxyiminomethyl]-6-fluoro-4-[1-(4-pyrrolidin-1-ylphenyl)pyrazol-4-yl]phenol
PubChem CID155143614
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name2-[(E)-cyclopropyloxyiminomethyl]-6-fluoro-4-[1-(4-pyrrolidin-1-ylphenyl)pyrazol-4-yl]phenol
SMILESOc1c(F)cc(-c2cnn(-c3ccc(N4CCCC4)cc3)c2)cc1/C=N/OC1CC1
InChIInChI=1S/C23H23FN4O2/c24-22-12-16(11-17(23(22)29)14-26-30-21-7-8-21)18-13-25-28(15-18)20-5-3-19(4-6-20)27-9-1-2-10-27/h3-6,11-15,21,29H,1-2,7-10H2/b26-14+
InChIKeyUWEDFHJTCQOVNK-VULFUBBASA-N
XLogP4.50
TPSA62.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-cyclopropylpiperazin-1-yl)iminomethyl]-6-fluoro-4-[1-(4-pyrrolidin-1-ylphenyl)pyrazol-4-yl]phenol
CID 155143378
2-[(E)-cyclopropyloxyiminomethyl]-6-fluoro-4-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenol
CID 155143340
3-fluoro-2-hydroxy-5-[1-(3-pyrrolidin-1-ylphenyl)pyrazol-4-yl]benzaldehyde
CID 155143537
3-fluoro-2-hydroxy-5-[1-[4-(1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)phenyl]pyrazol-4-yl]benzaldehyde
CID 155155027
3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)triazol-1-yl]benzaldehyde
CID 155143412
[3-fluoro-4-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]methanone
CID 163230013
3-fluoro-2-hydroxy-5-[3-(4-pyrrolidin-1-ylphenyl)pyrrolidine-1-carbonyl]benzaldehyde
CID 163230160
3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)imidazol-1-yl]benzaldehyde
CID 155143622
4-[4-[1-(3-fluorophenyl)pyrazol-4-yl]phenyl]thiomorpholine
CID 166813599
2-fluoro-5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]benzonitrile
CID 144901331
4-fluoro-1-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]piperidine-4-carbonitrile
CID 144901421
N-[[3-fluoro-2-hydroxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenyl]methylideneamino]acetamide
CID 172812555

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-cyclopropyloxyiminomethyl]-6-fluoro-4-[1-(4-pyrrolidin-1-ylphenyl)pyrazol-4-yl]phenol?
The IUPAC name of 2-[(E)-cyclopropyloxyiminomethyl]-6-fluoro-4-[1-(4-pyrrolidin-1-ylphenyl)pyrazol-4-yl]phenol (CID 155143614) is 2-[(E)-cyclopropyloxyiminomethyl]-6-fluoro-4-[1-(4-pyrrolidin-1-ylphenyl)pyrazol-4-yl]phenol.
What is the SMILES notation for 2-[(E)-cyclopropyloxyiminomethyl]-6-fluoro-4-[1-(4-pyrrolidin-1-ylphenyl)pyrazol-4-yl]phenol?
The canonical SMILES for 2-[(E)-cyclopropyloxyiminomethyl]-6-fluoro-4-[1-(4-pyrrolidin-1-ylphenyl)pyrazol-4-yl]phenol is Oc1c(F)cc(-c2cnn(-c3ccc(N4CCCC4)cc3)c2)cc1/C=N/OC1CC1.
What is the InChIKey of 2-[(E)-cyclopropyloxyiminomethyl]-6-fluoro-4-[1-(4-pyrrolidin-1-ylphenyl)pyrazol-4-yl]phenol?
The InChIKey is UWEDFHJTCQOVNK-VULFUBBASA-N. The full InChI is InChI=1S/C23H23FN4O2/c24-22-12-16(11-17(23(22)29)14-26-30-21-7-8-21)18-13-25-28(15-18)20-5-3-19(4-6-20)27-9-1-2-10-27/h3-6,11-15,21,29H,1-2,7-10H2/b26-14+.
What are the key properties of 2-[(E)-cyclopropyloxyiminomethyl]-6-fluoro-4-[1-(4-pyrrolidin-1-ylphenyl)pyrazol-4-yl]phenol?
2-[(E)-cyclopropyloxyiminomethyl]-6-fluoro-4-[1-(4-pyrrolidin-1-ylphenyl)pyrazol-4-yl]phenol has a molecular weight of 406.46 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-cyclopropyloxyiminomethyl]-6-fluoro-4-[1-(4-pyrrolidin-1-ylphenyl)pyrazol-4-yl]phenol is sourced from PubChem (CID 155143614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).