2-[(4-cyclopropylpiperazin-1-yl)iminomethyl]-6-fluoro-4-[1-(4-pyrrolidin-1-ylphenyl)pyrazol-4-yl]phenol

C27H31FN6O — CID 155143378

IUPAC2-[(4-cyclopropylpiperazin-1-yl)iminomethyl]-6-fluoro-4-[1-(4-pyrrolidin-1-ylphenyl)pyrazol-4-yl]phenol
SMILESOc1c(F)cc(-c2cnn(-c3ccc(N4CCCC4)cc3)c2)cc1C=NN1CCN(C2CC2)CC1
InChIInChI=1S/C27H31FN6O/c28-26-16-20(15-21(27(26)35)17-29-33-13-11-32(12-14-33)24-3-4-24)22-18-30-34(19-22)25-7-5-23(6-8-25)31-9-1-2-10-31/h5-8,15-19,24,35H,1-4,9-14H2
InChIKeyHLEJTVINIMEOCB-UHFFFAOYSA-N
MW474.58 g/mol
LogP4.10
Rot. Bonds6

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

2-[(4-cyclopropylpiperazin-1-yl)iminomethyl]-6-fluoro-4-[1-(4-pyrrolidin-1-ylphenyl)pyrazol-4-yl]phenol (PubChem CID 155143378) has the molecular formula C27H31FN6O and a molecular weight of 474.58 g/mol. Its IUPAC name is 2-[(4-cyclopropylpiperazin-1-yl)iminomethyl]-6-fluoro-4-[1-(4-pyrrolidin-1-ylphenyl)pyrazol-4-yl]phenol.

Molecular Properties

Compound Name2-[(4-cyclopropylpiperazin-1-yl)iminomethyl]-6-fluoro-4-[1-(4-pyrrolidin-1-ylphenyl)pyrazol-4-yl]phenol
PubChem CID155143378
Molecular FormulaC27H31FN6O
Molecular Weight474.58 g/mol
Exact Mass474.25
IUPAC Name2-[(4-cyclopropylpiperazin-1-yl)iminomethyl]-6-fluoro-4-[1-(4-pyrrolidin-1-ylphenyl)pyrazol-4-yl]phenol
SMILESOc1c(F)cc(-c2cnn(-c3ccc(N4CCCC4)cc3)c2)cc1C=NN1CCN(C2CC2)CC1
InChIInChI=1S/C27H31FN6O/c28-26-16-20(15-21(27(26)35)17-29-33-13-11-32(12-14-33)24-3-4-24)22-18-30-34(19-22)25-7-5-23(6-8-25)31-9-1-2-10-31/h5-8,15-19,24,35H,1-4,9-14H2
InChIKeyHLEJTVINIMEOCB-UHFFFAOYSA-N
XLogP4.10
TPSA60.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-cyclopropyloxyiminomethyl]-6-fluoro-4-[1-(4-pyrrolidin-1-ylphenyl)pyrazol-4-yl]phenol
CID 155143614
3-fluoro-2-hydroxy-5-[1-(3-pyrrolidin-1-ylphenyl)pyrazol-4-yl]benzaldehyde
CID 155143537
[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-[1-[4-(1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)phenyl]pyrazol-4-yl]benzaldehyde
CID 155155027
2-fluoro-6-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)iminomethyl]-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol
CID 175082266
2-[(E)-cyclopropyloxyiminomethyl]-6-fluoro-4-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenol
CID 155143340
4-[4-(4-chlorophenyl)piperazin-1-yl]cyclohexan-1-ol
CID 114762371
3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)triazol-1-yl]benzaldehyde
CID 155143412
2-fluoro-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-4-(1-phenylpyrrolo[3,2-b]pyridin-3-yl)phenol
CID 175691815
3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)imidazol-1-yl]benzaldehyde
CID 155143622
1-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168629406
2-fluoro-5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]benzonitrile
CID 144901331

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropylpiperazin-1-yl)iminomethyl]-6-fluoro-4-[1-(4-pyrrolidin-1-ylphenyl)pyrazol-4-yl]phenol?
The IUPAC name of 2-[(4-cyclopropylpiperazin-1-yl)iminomethyl]-6-fluoro-4-[1-(4-pyrrolidin-1-ylphenyl)pyrazol-4-yl]phenol (CID 155143378) is 2-[(4-cyclopropylpiperazin-1-yl)iminomethyl]-6-fluoro-4-[1-(4-pyrrolidin-1-ylphenyl)pyrazol-4-yl]phenol.
What is the SMILES notation for 2-[(4-cyclopropylpiperazin-1-yl)iminomethyl]-6-fluoro-4-[1-(4-pyrrolidin-1-ylphenyl)pyrazol-4-yl]phenol?
The canonical SMILES for 2-[(4-cyclopropylpiperazin-1-yl)iminomethyl]-6-fluoro-4-[1-(4-pyrrolidin-1-ylphenyl)pyrazol-4-yl]phenol is Oc1c(F)cc(-c2cnn(-c3ccc(N4CCCC4)cc3)c2)cc1C=NN1CCN(C2CC2)CC1.
What is the InChIKey of 2-[(4-cyclopropylpiperazin-1-yl)iminomethyl]-6-fluoro-4-[1-(4-pyrrolidin-1-ylphenyl)pyrazol-4-yl]phenol?
The InChIKey is HLEJTVINIMEOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O/c28-26-16-20(15-21(27(26)35)17-29-33-13-11-32(12-14-33)24-3-4-24)22-18-30-34(19-22)25-7-5-23(6-8-25)31-9-1-2-10-31/h5-8,15-19,24,35H,1-4,9-14H2.
What are the key properties of 2-[(4-cyclopropylpiperazin-1-yl)iminomethyl]-6-fluoro-4-[1-(4-pyrrolidin-1-ylphenyl)pyrazol-4-yl]phenol?
2-[(4-cyclopropylpiperazin-1-yl)iminomethyl]-6-fluoro-4-[1-(4-pyrrolidin-1-ylphenyl)pyrazol-4-yl]phenol has a molecular weight of 474.58 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropylpiperazin-1-yl)iminomethyl]-6-fluoro-4-[1-(4-pyrrolidin-1-ylphenyl)pyrazol-4-yl]phenol is sourced from PubChem (CID 155143378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).