(3,5-dimethyl-1-propylpyrazol-4-yl)methanamine;hydrate;dihydrochloride

C9H21Cl2N3O — CID 50944252

IUPAC(3,5-dimethyl-1-propylpyrazol-4-yl)methanamine;hydrate;dihydrochloride
SMILESCCCn1nc(C)c(CN)c1C.Cl.Cl.O
InChIInChI=1S/C9H17N3.2ClH.H2O/c1-4-5-12-8(3)9(6-10)7(2)11-12;;;/h4-6,10H2,1-3H3;2*1H;1H2
InChIKeyQMMYUVOZBFBGAS-UHFFFAOYSA-N
MW258.19 g/mol
LogP1.39
Rot. Bonds3

About (3,5-dimethyl-1-propylpyrazol-4-yl)methanamine;hydrate;dihydrochloride

(3,5-dimethyl-1-propylpyrazol-4-yl)methanamine;hydrate;dihydrochloride (PubChem CID 50944252) has the molecular formula C9H21Cl2N3O and a molecular weight of 258.19 g/mol. Its IUPAC name is (3,5-dimethyl-1-propylpyrazol-4-yl)methanamine;hydrate;dihydrochloride.

Molecular Properties

Compound Name(3,5-dimethyl-1-propylpyrazol-4-yl)methanamine;hydrate;dihydrochloride
PubChem CID50944252
Molecular FormulaC9H21Cl2N3O
Molecular Weight258.19 g/mol
Exact Mass257.11
IUPAC Name(3,5-dimethyl-1-propylpyrazol-4-yl)methanamine;hydrate;dihydrochloride
SMILESCCCn1nc(C)c(CN)c1C.Cl.Cl.O
InChIInChI=1S/C9H17N3.2ClH.H2O/c1-4-5-12-8(3)9(6-10)7(2)11-12;;;/h4-6,10H2,1-3H3;2*1H;1H2
InChIKeyQMMYUVOZBFBGAS-UHFFFAOYSA-N
XLogP1.39
TPSA75.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1-propylpyrazol-4-yl)methanamine;hydrate;dihydrochloride?
The IUPAC name of (3,5-dimethyl-1-propylpyrazol-4-yl)methanamine;hydrate;dihydrochloride (CID 50944252) is (3,5-dimethyl-1-propylpyrazol-4-yl)methanamine;hydrate;dihydrochloride.
What is the SMILES notation for (3,5-dimethyl-1-propylpyrazol-4-yl)methanamine;hydrate;dihydrochloride?
The canonical SMILES for (3,5-dimethyl-1-propylpyrazol-4-yl)methanamine;hydrate;dihydrochloride is CCCn1nc(C)c(CN)c1C.Cl.Cl.O.
What is the InChIKey of (3,5-dimethyl-1-propylpyrazol-4-yl)methanamine;hydrate;dihydrochloride?
The InChIKey is QMMYUVOZBFBGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3.2ClH.H2O/c1-4-5-12-8(3)9(6-10)7(2)11-12;;;/h4-6,10H2,1-3H3;2*1H;1H2.
What are the key properties of (3,5-dimethyl-1-propylpyrazol-4-yl)methanamine;hydrate;dihydrochloride?
(3,5-dimethyl-1-propylpyrazol-4-yl)methanamine;hydrate;dihydrochloride has a molecular weight of 258.19 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1-propylpyrazol-4-yl)methanamine;hydrate;dihydrochloride is sourced from PubChem (CID 50944252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).