1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-methyl-3-(propan-2-ylamino)propan-2-ol

C12H22ClN3O — CID 66039637

IUPAC1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-methyl-3-(propan-2-ylamino)propan-2-ol
SMILESCc1nn(C)c(CC(C)(O)CNC(C)C)c1Cl
InChIInChI=1S/C12H22ClN3O/c1-8(2)14-7-12(4,17)6-10-11(13)9(3)15-16(10)5/h8,14,17H,6-7H2,1-5H3
InChIKeyXSINWHCKGFALFD-UHFFFAOYSA-N
MW259.78 g/mol
LogP1.67
Rot. Bonds5

About 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-methyl-3-(propan-2-ylamino)propan-2-ol

1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-methyl-3-(propan-2-ylamino)propan-2-ol (PubChem CID 66039637) has the molecular formula C12H22ClN3O and a molecular weight of 259.78 g/mol. Its IUPAC name is 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-methyl-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-methyl-3-(propan-2-ylamino)propan-2-ol
PubChem CID66039637
Molecular FormulaC12H22ClN3O
Molecular Weight259.78 g/mol
Exact Mass259.15
IUPAC Name1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-methyl-3-(propan-2-ylamino)propan-2-ol
SMILESCc1nn(C)c(CC(C)(O)CNC(C)C)c1Cl
InChIInChI=1S/C12H22ClN3O/c1-8(2)14-7-12(4,17)6-10-11(13)9(3)15-16(10)5/h8,14,17H,6-7H2,1-5H3
InChIKeyXSINWHCKGFALFD-UHFFFAOYSA-N
XLogP1.67
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,3-dimethyl-N-propylbutan-1-amine
CID 83159945
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol
CID 79449846
4-chloro-5-(3-chloro-2,2-dimethylpropyl)-1,3-dimethylpyrazole
CID 66060387
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 83160310
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol
CID 103312548
4-chloro-5-[2-(chloromethyl)-2-ethylbutyl]-1,3-dimethylpyrazole
CID 66034043
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methyl-3-(propylamino)propan-2-ol
CID 66040330
N-tert-butyl-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-amine
CID 102641349
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(tert-butylamino)-2-methylpropan-2-ol
CID 66037988
N-[[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]cyclohexyl]methyl]propan-2-amine
CID 81024685
1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]cyclopropan-1-amine
CID 66025319
4-chloro-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2-dimethylbutan-1-amine
CID 106140381

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-methyl-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-methyl-3-(propan-2-ylamino)propan-2-ol (CID 66039637) is 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-methyl-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-methyl-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-methyl-3-(propan-2-ylamino)propan-2-ol is Cc1nn(C)c(CC(C)(O)CNC(C)C)c1Cl.
What is the InChIKey of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-methyl-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is XSINWHCKGFALFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3O/c1-8(2)14-7-12(4,17)6-10-11(13)9(3)15-16(10)5/h8,14,17H,6-7H2,1-5H3.
What are the key properties of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-methyl-3-(propan-2-ylamino)propan-2-ol?
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-methyl-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 259.78 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-methyl-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 66039637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).