3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylamino]pentan-1-ol

C16H22ClN3O — CID 111449274

IUPAC3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylamino]pentan-1-ol
SMILESCCC(CCO)NCc1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C16H22ClN3O/c1-3-13(9-10-21)18-11-15-12(2)19-20(16(15)17)14-7-5-4-6-8-14/h4-8,13,18,21H,3,9-11H2,1-2H3
InChIKeyRWMKXWWZOVIXTD-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.08
Rot. Bonds7

About 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylamino]pentan-1-ol

3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylamino]pentan-1-ol (PubChem CID 111449274) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylamino]pentan-1-ol.

Molecular Properties

Compound Name3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylamino]pentan-1-ol
PubChem CID111449274
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC Name3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylamino]pentan-1-ol
SMILESCCC(CCO)NCc1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C16H22ClN3O/c1-3-13(9-10-21)18-11-15-12(2)19-20(16(15)17)14-7-5-4-6-8-14/h4-8,13,18,21H,3,9-11H2,1-2H3
InChIKeyRWMKXWWZOVIXTD-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propan-1-ol
CID 170887531
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(1-hydroxypentan-3-yl)urea
CID 111454097
(1S)-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1-(2,4-difluorophenyl)ethanamine
CID 8688723
3-[(2,6-dimethylphenyl)methylamino]pentan-1-ol
CID 115897848
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propanoic acid
CID 23005590
2-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylamino]propan-1-ol
CID 111469404
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
CID 110886383
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]ethanol
CID 43406566
3-(5-chloro-1,3-diphenylpyrazol-4-yl)propan-1-ol
CID 170887609
4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol
CID 111469653
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl-[(1R)-1-(2-chlorophenyl)ethyl]azanium
CID 8598898
3-[(5-chloro-1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]propan-1-ol
CID 110906395

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylamino]pentan-1-ol?
The IUPAC name of 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylamino]pentan-1-ol (CID 111449274) is 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylamino]pentan-1-ol.
What is the SMILES notation for 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylamino]pentan-1-ol?
The canonical SMILES for 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylamino]pentan-1-ol is CCC(CCO)NCc1c(C)nn(-c2ccccc2)c1Cl.
What is the InChIKey of 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylamino]pentan-1-ol?
The InChIKey is RWMKXWWZOVIXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-3-13(9-10-21)18-11-15-12(2)19-20(16(15)17)14-7-5-4-6-8-14/h4-8,13,18,21H,3,9-11H2,1-2H3.
What are the key properties of 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylamino]pentan-1-ol?
3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylamino]pentan-1-ol has a molecular weight of 307.82 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylamino]pentan-1-ol is sourced from PubChem (CID 111449274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).