3,5-dimethyl-4-(3-oxobutyl)pyrazole-1-carboximidamide;hydrochloride

C10H17ClN4O — CID 19382674

IUPAC3,5-dimethyl-4-(3-oxobutyl)pyrazole-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)n1nc(C)c(CCC(C)=O)c1C
InChIInChI=1S/C10H16N4O.ClH/c1-6(15)4-5-9-7(2)13-14(8(9)3)10(11)12;/h4-5H2,1-3H3,(H3,11,12);1H
InChIKeyCRQNRUVSORMRPN-UHFFFAOYSA-N
MW244.73 g/mol
LogP1.18
Rot. Bonds3

About 3,5-dimethyl-4-(3-oxobutyl)pyrazole-1-carboximidamide;hydrochloride

3,5-dimethyl-4-(3-oxobutyl)pyrazole-1-carboximidamide;hydrochloride (PubChem CID 19382674) has the molecular formula C10H17ClN4O and a molecular weight of 244.73 g/mol. Its IUPAC name is 3,5-dimethyl-4-(3-oxobutyl)pyrazole-1-carboximidamide;hydrochloride.

Molecular Properties

Compound Name3,5-dimethyl-4-(3-oxobutyl)pyrazole-1-carboximidamide;hydrochloride
PubChem CID19382674
Molecular FormulaC10H17ClN4O
Molecular Weight244.73 g/mol
Exact Mass244.11
IUPAC Name3,5-dimethyl-4-(3-oxobutyl)pyrazole-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)n1nc(C)c(CCC(C)=O)c1C
InChIInChI=1S/C10H16N4O.ClH/c1-6(15)4-5-9-7(2)13-14(8(9)3)10(11)12;/h4-5H2,1-3H3,(H3,11,12);1H
InChIKeyCRQNRUVSORMRPN-UHFFFAOYSA-N
XLogP1.18
TPSA84.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.73
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(3-oxobutyl)pyrazole-1-carboximidamide;hydrochloride?
The IUPAC name of 3,5-dimethyl-4-(3-oxobutyl)pyrazole-1-carboximidamide;hydrochloride (CID 19382674) is 3,5-dimethyl-4-(3-oxobutyl)pyrazole-1-carboximidamide;hydrochloride.
What is the SMILES notation for 3,5-dimethyl-4-(3-oxobutyl)pyrazole-1-carboximidamide;hydrochloride?
The canonical SMILES for 3,5-dimethyl-4-(3-oxobutyl)pyrazole-1-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)n1nc(C)c(CCC(C)=O)c1C.
What is the InChIKey of 3,5-dimethyl-4-(3-oxobutyl)pyrazole-1-carboximidamide;hydrochloride?
The InChIKey is CRQNRUVSORMRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O.ClH/c1-6(15)4-5-9-7(2)13-14(8(9)3)10(11)12;/h4-5H2,1-3H3,(H3,11,12);1H.
What are the key properties of 3,5-dimethyl-4-(3-oxobutyl)pyrazole-1-carboximidamide;hydrochloride?
3,5-dimethyl-4-(3-oxobutyl)pyrazole-1-carboximidamide;hydrochloride has a molecular weight of 244.73 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(3-oxobutyl)pyrazole-1-carboximidamide;hydrochloride is sourced from PubChem (CID 19382674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).