(1,3-dimethylpyrazol-4-yl)methanamine;hydrate;hydrochloride

C6H14ClN3O — CID 86812145

IUPAC(1,3-dimethylpyrazol-4-yl)methanamine;hydrate;hydrochloride
SMILESCc1nn(C)cc1CN.Cl.O
InChIInChI=1S/C6H11N3.ClH.H2O/c1-5-6(3-7)4-9(2)8-5;;/h4H,3,7H2,1-2H3;1H;1H2
InChIKeyFEBMGQWEFYSBNA-UHFFFAOYSA-N
MW179.65 g/mol
LogP-0.22
Rot. Bonds1

About (1,3-dimethylpyrazol-4-yl)methanamine;hydrate;hydrochloride

(1,3-dimethylpyrazol-4-yl)methanamine;hydrate;hydrochloride (PubChem CID 86812145) has the molecular formula C6H14ClN3O and a molecular weight of 179.65 g/mol. Its IUPAC name is (1,3-dimethylpyrazol-4-yl)methanamine;hydrate;hydrochloride.

Molecular Properties

Compound Name(1,3-dimethylpyrazol-4-yl)methanamine;hydrate;hydrochloride
PubChem CID86812145
Molecular FormulaC6H14ClN3O
Molecular Weight179.65 g/mol
Exact Mass179.08
IUPAC Name(1,3-dimethylpyrazol-4-yl)methanamine;hydrate;hydrochloride
SMILESCc1nn(C)cc1CN.Cl.O
InChIInChI=1S/C6H11N3.ClH.H2O/c1-5-6(3-7)4-9(2)8-5;;/h4H,3,7H2,1-2H3;1H;1H2
InChIKeyFEBMGQWEFYSBNA-UHFFFAOYSA-N
XLogP-0.22
TPSA75.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.65
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(1,3-dimethylpyrazol-4-yl)propan-2-amine
CID 40599781
1-(1,3-dimethylpyrazol-4-yl)propan-2-amine
CID 19585896
1-(1,3-dimethylpyrazol-4-yl)butan-2-amine;hydrochloride
CID 170889539
[2-(1,3-dimethylpyrazol-4-yl)phenyl]methanamine
CID 66008481
2-(aminomethyl)-3-(1,3-dimethylpyrazol-4-yl)propan-1-ol
CID 83089118
4-(3-bromo-2-methylpropyl)-1,3-dimethylpyrazole
CID 127002490
(1,3-dimethylpyrazol-4-yl)methylcyanamide
CID 112669054
N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 102801083
3-[2-cyanoethyl-[(1,3-dimethylpyrazol-4-yl)methyl]amino]propanenitrile
CID 86800290
1,3-dimethyl-4-[2-(2-methylphenyl)ethyl]pyrazole;ethane
CID 91413155
2-[(1,3-dimethylpyrazol-4-yl)methylamino]acetonitrile
CID 112669035
N'-[(1,3-dimethylpyrazol-4-yl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
CID 120913021

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethylpyrazol-4-yl)methanamine;hydrate;hydrochloride?
The IUPAC name of (1,3-dimethylpyrazol-4-yl)methanamine;hydrate;hydrochloride (CID 86812145) is (1,3-dimethylpyrazol-4-yl)methanamine;hydrate;hydrochloride.
What is the SMILES notation for (1,3-dimethylpyrazol-4-yl)methanamine;hydrate;hydrochloride?
The canonical SMILES for (1,3-dimethylpyrazol-4-yl)methanamine;hydrate;hydrochloride is Cc1nn(C)cc1CN.Cl.O.
What is the InChIKey of (1,3-dimethylpyrazol-4-yl)methanamine;hydrate;hydrochloride?
The InChIKey is FEBMGQWEFYSBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3.ClH.H2O/c1-5-6(3-7)4-9(2)8-5;;/h4H,3,7H2,1-2H3;1H;1H2.
What are the key properties of (1,3-dimethylpyrazol-4-yl)methanamine;hydrate;hydrochloride?
(1,3-dimethylpyrazol-4-yl)methanamine;hydrate;hydrochloride has a molecular weight of 179.65 g/mol, XLogP of -0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethylpyrazol-4-yl)methanamine;hydrate;hydrochloride is sourced from PubChem (CID 86812145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).