4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol

C17H24ClN3O — CID 111469653

IUPAC4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol
SMILESCc1nn(Cc2ccccc2)c(Cl)c1CNCC(C)CCO
InChIInChI=1S/C17H24ClN3O/c1-13(8-9-22)10-19-11-16-14(2)20-21(17(16)18)12-15-6-4-3-5-7-15/h3-7,13,19,22H,8-12H2,1-2H3
InChIKeyHOSWZCVPEUVIJL-UHFFFAOYSA-N
MW321.85 g/mol
LogP3.00
Rot. Bonds8

About 4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol

4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol (PubChem CID 111469653) has the molecular formula C17H24ClN3O and a molecular weight of 321.85 g/mol. Its IUPAC name is 4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol
PubChem CID111469653
Molecular FormulaC17H24ClN3O
Molecular Weight321.85 g/mol
Exact Mass321.16
IUPAC Name4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol
SMILESCc1nn(Cc2ccccc2)c(Cl)c1CNCC(C)CCO
InChIInChI=1S/C17H24ClN3O/c1-13(8-9-22)10-19-11-16-14(2)20-21(17(16)18)12-15-6-4-3-5-7-15/h3-7,13,19,22H,8-12H2,1-2H3
InChIKeyHOSWZCVPEUVIJL-UHFFFAOYSA-N
XLogP3.00
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2-methylpropan-1-amine
CID 78810000
3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-4-methylpentan-1-ol
CID 111469187
4-[(2,6-dichlorophenyl)methylamino]-3-methylbutan-1-ol
CID 66089888
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]pentan-2-ol
CID 111118765
3-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butan-1-ol
CID 66092719
N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-1-[4-(2-methylpropyl)morpholin-2-yl]methanamine
CID 78809630
[2-[[[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylamino]methyl]phenyl]methanol
CID 47626641
4-[(3-chlorophenyl)methylamino]-3-methylbutan-1-ol
CID 66089910
1-[(2S)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylamino]propyl]pyrrolidin-2-one
CID 94195068
N-[[3,5-dimethyl-1-(2-phenylethyl)pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 62730449
1-benzyl-5-chloro-N-(2-hydroxypropyl)-3-methylpyrazole-4-carboxamide
CID 78803331
4-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]pentanamide;hydrochloride
CID 120559406

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol?
The IUPAC name of 4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol (CID 111469653) is 4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol.
What is the SMILES notation for 4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol?
The canonical SMILES for 4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol is Cc1nn(Cc2ccccc2)c(Cl)c1CNCC(C)CCO.
What is the InChIKey of 4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol?
The InChIKey is HOSWZCVPEUVIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O/c1-13(8-9-22)10-19-11-16-14(2)20-21(17(16)18)12-15-6-4-3-5-7-15/h3-7,13,19,22H,8-12H2,1-2H3.
What are the key properties of 4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol?
4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol has a molecular weight of 321.85 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 111469653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).