4-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]butan-2-ol

C15H19ClFN3O — CID 111336633

IUPAC4-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]butan-2-ol
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1CNCCC(C)O
InChIInChI=1S/C15H19ClFN3O/c1-10(21)7-8-18-9-14-11(2)19-20(15(14)16)13-5-3-12(17)4-6-13/h3-6,10,18,21H,7-9H2,1-2H3
InChIKeyIMSGGMQRUUCEGI-UHFFFAOYSA-N
MW311.79 g/mol
LogP2.83
Rot. Bonds6

About 4-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]butan-2-ol

4-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]butan-2-ol (PubChem CID 111336633) has the molecular formula C15H19ClFN3O and a molecular weight of 311.79 g/mol. Its IUPAC name is 4-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]butan-2-ol.

Molecular Properties

Compound Name4-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]butan-2-ol
PubChem CID111336633
Molecular FormulaC15H19ClFN3O
Molecular Weight311.79 g/mol
Exact Mass311.12
IUPAC Name4-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]butan-2-ol
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1CNCCC(C)O
InChIInChI=1S/C15H19ClFN3O/c1-10(21)7-8-18-9-14-11(2)19-20(15(14)16)13-5-3-12(17)4-6-13/h3-6,10,18,21H,7-9H2,1-2H3
InChIKeyIMSGGMQRUUCEGI-UHFFFAOYSA-N
XLogP2.83
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 52.83
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

N'-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine
CID 86907070
1-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]-3,3-dimethylbutan-2-ol
CID 111119123
(1R,2S)-1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]-2,3-dihydro-1H-inden-2-ol
CID 47814924
(1S)-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1-(2,4-difluorophenyl)ethanamine
CID 8688723
(2R)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylamino]propan-2-ol
CID 9453079
(2S)-4-[(2,6-difluorophenyl)methylamino]butan-2-ol
CID 96500088
5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carbonitrile
CID 16767663
2-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
CID 122073032
1-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]-3-pyrrolidin-1-ylpropan-2-ol
CID 47814711
N-[[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]ethanamine
CID 84760417
[2-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]methyl]phenyl]methanol
CID 47626637
5-chloro-N-(5-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 9097679

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]butan-2-ol?
The IUPAC name of 4-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]butan-2-ol (CID 111336633) is 4-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]butan-2-ol.
What is the SMILES notation for 4-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]butan-2-ol?
The canonical SMILES for 4-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]butan-2-ol is Cc1nn(-c2ccc(F)cc2)c(Cl)c1CNCCC(C)O.
What is the InChIKey of 4-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]butan-2-ol?
The InChIKey is IMSGGMQRUUCEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3O/c1-10(21)7-8-18-9-14-11(2)19-20(15(14)16)13-5-3-12(17)4-6-13/h3-6,10,18,21H,7-9H2,1-2H3.
What are the key properties of 4-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]butan-2-ol?
4-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]butan-2-ol has a molecular weight of 311.79 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]butan-2-ol is sourced from PubChem (CID 111336633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).