4-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methylamino]butan-1-ol

C21H23F2N3O — CID 72546052

IUPAC4-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methylamino]butan-1-ol
SMILESCc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNCCCCO
InChIInChI=1S/C21H23F2N3O/c1-15-6-2-3-7-18(15)21-16(13-24-10-4-5-11-27)14-26(25-21)20-9-8-17(22)12-19(20)23/h2-3,6-9,12,14,24,27H,4-5,10-11,13H2,1H3
InChIKeyLUMPTEIXGWRLQQ-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.99
Rot. Bonds8

About 4-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methylamino]butan-1-ol

4-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methylamino]butan-1-ol (PubChem CID 72546052) has the molecular formula C21H23F2N3O and a molecular weight of 371.43 g/mol. Its IUPAC name is 4-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methylamino]butan-1-ol.

Molecular Properties

Compound Name4-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methylamino]butan-1-ol
PubChem CID72546052
Molecular FormulaC21H23F2N3O
Molecular Weight371.43 g/mol
Exact Mass371.18
IUPAC Name4-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methylamino]butan-1-ol
SMILESCc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNCCCCO
InChIInChI=1S/C21H23F2N3O/c1-15-6-2-3-7-18(15)21-16(13-24-10-4-5-11-27)14-26(25-21)20-9-8-17(22)12-19(20)23/h2-3,6-9,12,14,24,27H,4-5,10-11,13H2,1H3
InChIKeyLUMPTEIXGWRLQQ-UHFFFAOYSA-N
XLogP3.99
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3-(4-Methylphenyl)-1-phenyl-1H-pyrazol-4-YL)methanol
CID 752098
(1R)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl]-2,2-dimethylpropan-1-ol
CID 11474124
(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl]pent-4-en-1-ol
CID 9998996
Glucocorticoids receptor agonist 1
CID 11771756
1-[(4aR,5S)-1-(4-Fluoro-phenyl)-4a-methyl-4,4a,5,6,7,8-hexahydro-1H-benzo[f]indazol-5-yl]-pentan-1-ol
CID 44395005
(1R)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol
CID 122411797
(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-methylpropan-1-ol
CID 168274764
(1R)-1-(3-fluorophenyl)-N-((1-(4-(trifluoromethyl)phenyl)-1H-pyrazol-3-yl)methyl)ethanamine
CID 44542629
[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methanol
CID 58980143
N-[[1-(2,4-difluorophenyl)-3-(o-tolyl)pyrazol-4-yl]methyl]-N',N'-dimethyl-ethane-1,2-diamine
CID 16187218
N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-methoxy-N-methylethanamine
CID 16187753
N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-ethoxy-1-propanamine
CID 16188424

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methylamino]butan-1-ol?
The IUPAC name of 4-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methylamino]butan-1-ol (CID 72546052) is 4-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methylamino]butan-1-ol.
What is the SMILES notation for 4-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methylamino]butan-1-ol?
The canonical SMILES for 4-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methylamino]butan-1-ol is Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNCCCCO.
What is the InChIKey of 4-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methylamino]butan-1-ol?
The InChIKey is LUMPTEIXGWRLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O/c1-15-6-2-3-7-18(15)21-16(13-24-10-4-5-11-27)14-26(25-21)20-9-8-17(22)12-19(20)23/h2-3,6-9,12,14,24,27H,4-5,10-11,13H2,1H3.
What are the key properties of 4-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methylamino]butan-1-ol?
4-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methylamino]butan-1-ol has a molecular weight of 371.43 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methylamino]butan-1-ol is sourced from PubChem (CID 72546052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).