3-[(5-chloro-1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]propan-1-ol

C16H22ClN3O — CID 110906395

IUPAC3-[(5-chloro-1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]propan-1-ol
SMILESCC(C)c1nn(-c2ccccc2)c(Cl)c1CNCCCO
InChIInChI=1S/C16H22ClN3O/c1-12(2)15-14(11-18-9-6-10-21)16(17)20(19-15)13-7-4-3-5-8-13/h3-5,7-8,12,18,21H,6,9-11H2,1-2H3
InChIKeyDGIUCFIGVQYOQR-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.12
Rot. Bonds7

About 3-[(5-chloro-1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]propan-1-ol

3-[(5-chloro-1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]propan-1-ol (PubChem CID 110906395) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is 3-[(5-chloro-1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[(5-chloro-1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]propan-1-ol
PubChem CID110906395
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC Name3-[(5-chloro-1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]propan-1-ol
SMILESCC(C)c1nn(-c2ccccc2)c(Cl)c1CNCCCO
InChIInChI=1S/C16H22ClN3O/c1-12(2)15-14(11-18-9-6-10-21)16(17)20(19-15)13-7-4-3-5-8-13/h3-5,7-8,12,18,21H,6,9-11H2,1-2H3
InChIKeyDGIUCFIGVQYOQR-UHFFFAOYSA-N
XLogP3.12
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.12
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

1-[(5-chloro-1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]propan-2-ol
CID 110887880
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propan-1-ol
CID 170887531
5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]pentan-1-ol
CID 107303026
[1-(4-bromophenyl)-5-chloro-3-propan-2-ylpyrazol-4-yl]methanol
CID 43333647
[5-chloro-1-(3-methylphenyl)-3-propan-2-ylpyrazol-4-yl]methanol
CID 43333662
(5-methoxy-1-phenyl-3-propan-2-ylpyrazol-4-yl)methanol
CID 117123429
3-(5-chloro-1,3-diphenylpyrazol-4-yl)propan-1-ol
CID 170887609
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]ethanol
CID 43406566
[5-chloro-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol
CID 81254769
3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylamino]pentan-1-ol
CID 111449274
[5-chloro-1-(2-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]methanol
CID 43333643
4-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]butan-2-ol
CID 111336633

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]propan-1-ol?
The IUPAC name of 3-[(5-chloro-1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]propan-1-ol (CID 110906395) is 3-[(5-chloro-1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]propan-1-ol.
What is the SMILES notation for 3-[(5-chloro-1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]propan-1-ol?
The canonical SMILES for 3-[(5-chloro-1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]propan-1-ol is CC(C)c1nn(-c2ccccc2)c(Cl)c1CNCCCO.
What is the InChIKey of 3-[(5-chloro-1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]propan-1-ol?
The InChIKey is DGIUCFIGVQYOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-12(2)15-14(11-18-9-6-10-21)16(17)20(19-15)13-7-4-3-5-8-13/h3-5,7-8,12,18,21H,6,9-11H2,1-2H3.
What are the key properties of 3-[(5-chloro-1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]propan-1-ol?
3-[(5-chloro-1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]propan-1-ol has a molecular weight of 307.82 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]propan-1-ol is sourced from PubChem (CID 110906395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).