(3,5-dimethyl-1H-pyrazol-4-yl)methyl-propan-2-ylazanium;chloride;hydrate

C9H20ClN3O — CID 139060191

IUPAC(3,5-dimethyl-1H-pyrazol-4-yl)methyl-propan-2-ylazanium;chloride;hydrate
SMILESCc1n[nH]c(C)c1C[NH2+]C(C)C.O.[Cl-]
InChIInChI=1S/C9H17N3.ClH.H2O/c1-6(2)10-5-9-7(3)11-12-8(9)4;;/h6,10H,5H2,1-4H3,(H,11,12);1H;1H2
InChIKeyJSLJTWIFEIQKIB-UHFFFAOYSA-N
MW221.73 g/mol
LogP-3.32
Rot. Bonds3

About (3,5-dimethyl-1H-pyrazol-4-yl)methyl-propan-2-ylazanium;chloride;hydrate

(3,5-dimethyl-1H-pyrazol-4-yl)methyl-propan-2-ylazanium;chloride;hydrate (PubChem CID 139060191) has the molecular formula C9H20ClN3O and a molecular weight of 221.73 g/mol. Its IUPAC name is (3,5-dimethyl-1H-pyrazol-4-yl)methyl-propan-2-ylazanium;chloride;hydrate.

Molecular Properties

Compound Name(3,5-dimethyl-1H-pyrazol-4-yl)methyl-propan-2-ylazanium;chloride;hydrate
PubChem CID139060191
Molecular FormulaC9H20ClN3O
Molecular Weight221.73 g/mol
Exact Mass221.13
IUPAC Name(3,5-dimethyl-1H-pyrazol-4-yl)methyl-propan-2-ylazanium;chloride;hydrate
SMILESCc1n[nH]c(C)c1C[NH2+]C(C)C.O.[Cl-]
InChIInChI=1S/C9H17N3.ClH.H2O/c1-6(2)10-5-9-7(3)11-12-8(9)4;;/h6,10H,5H2,1-4H3,(H,11,12);1H;1H2
InChIKeyJSLJTWIFEIQKIB-UHFFFAOYSA-N
XLogP-3.32
TPSA76.79 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.73
LogP ≤ 5-3.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanamine
CID 650797
(3,5-Dimethyl-1H-pyrazol-4-yl)methanamine
CID 572718
2-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-amine dihydrochloride
CID 17368230
[2-(3,5-Dimethyl-1H-pyrazol-4-yl)-ethyl]-methyl-amine
CID 6603359
2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanamine;hydrochloride
CID 6603655
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine
CID 645354
1-(3,5-dimethyl-1H-pyrazol-4-yl)ethanamine
CID 3136377
(3,5-dimethyl-1H-pyrazol-4-yl)methanamine dihydrochloride
CID 45075089
2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane
CID 71695369
N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine
CID 50979543
2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane
CID 56716342
3-[2-cyanoethyl-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino]propanenitrile
CID 86816768

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1H-pyrazol-4-yl)methyl-propan-2-ylazanium;chloride;hydrate?
The IUPAC name of (3,5-dimethyl-1H-pyrazol-4-yl)methyl-propan-2-ylazanium;chloride;hydrate (CID 139060191) is (3,5-dimethyl-1H-pyrazol-4-yl)methyl-propan-2-ylazanium;chloride;hydrate.
What is the SMILES notation for (3,5-dimethyl-1H-pyrazol-4-yl)methyl-propan-2-ylazanium;chloride;hydrate?
The canonical SMILES for (3,5-dimethyl-1H-pyrazol-4-yl)methyl-propan-2-ylazanium;chloride;hydrate is Cc1n[nH]c(C)c1C[NH2+]C(C)C.O.[Cl-].
What is the InChIKey of (3,5-dimethyl-1H-pyrazol-4-yl)methyl-propan-2-ylazanium;chloride;hydrate?
The InChIKey is JSLJTWIFEIQKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3.ClH.H2O/c1-6(2)10-5-9-7(3)11-12-8(9)4;;/h6,10H,5H2,1-4H3,(H,11,12);1H;1H2.
What are the key properties of (3,5-dimethyl-1H-pyrazol-4-yl)methyl-propan-2-ylazanium;chloride;hydrate?
(3,5-dimethyl-1H-pyrazol-4-yl)methyl-propan-2-ylazanium;chloride;hydrate has a molecular weight of 221.73 g/mol, XLogP of -3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1H-pyrazol-4-yl)methyl-propan-2-ylazanium;chloride;hydrate is sourced from PubChem (CID 139060191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).