ethyl 1-carbamimidoyl-3,5-dimethylpyrazole-4-carboxylate;hydrochloride

C9H15ClN4O2 — CID 19382721

IUPACethyl 1-carbamimidoyl-3,5-dimethylpyrazole-4-carboxylate;hydrochloride
SMILESCl.[H]/N=C(\N)n1nc(C)c(C(=O)OCC)c1C
InChIInChI=1S/C9H14N4O2.ClH/c1-4-15-8(14)7-5(2)12-13(6(7)3)9(10)11;/h4H2,1-3H3,(H3,10,11);1H
InChIKeyWBYRCAHQDVQECT-UHFFFAOYSA-N
MW246.70 g/mol
LogP0.84
Rot. Bonds2

About ethyl 1-carbamimidoyl-3,5-dimethylpyrazole-4-carboxylate;hydrochloride

ethyl 1-carbamimidoyl-3,5-dimethylpyrazole-4-carboxylate;hydrochloride (PubChem CID 19382721) has the molecular formula C9H15ClN4O2 and a molecular weight of 246.70 g/mol. Its IUPAC name is ethyl 1-carbamimidoyl-3,5-dimethylpyrazole-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-carbamimidoyl-3,5-dimethylpyrazole-4-carboxylate;hydrochloride
PubChem CID19382721
Molecular FormulaC9H15ClN4O2
Molecular Weight246.70 g/mol
Exact Mass246.09
IUPAC Nameethyl 1-carbamimidoyl-3,5-dimethylpyrazole-4-carboxylate;hydrochloride
SMILESCl.[H]/N=C(\N)n1nc(C)c(C(=O)OCC)c1C
InChIInChI=1S/C9H14N4O2.ClH/c1-4-15-8(14)7-5(2)12-13(6(7)3)9(10)11;/h4H2,1-3H3,(H3,10,11);1H
InChIKeyWBYRCAHQDVQECT-UHFFFAOYSA-N
XLogP0.84
TPSA93.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 1-carbamimidoyl-3,5-dimethylpyrazole-4-carboxylate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-amino-3,5-dimethylpyrazole-4-carboxylate
CID 70386750
ethyl 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate
CID 52563002
ethane;ethyl 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate
CID 143211364
ethyl 5-acetyl-3,6-dimethylpyridazine-4-carboxylate
CID 15307848
ethyl 5-amino-1-[(2E,4E)-hexa-2,4-dienoyl]-3-methylpyrazole-4-carboxylate
CID 110461234
ethyl 3,5-dimethyl-1-pyridin-3-ylpyrazole-4-carboxylate
CID 171564003
ethyl 1-[(2-hydroxyphenyl)methylamino]-3,5-dimethylpyrazole-4-carboxylate
CID 20590616
ethyl 3,5-dimethyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrazole-4-carboxylate
CID 139414238
ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate
CID 59868739
ethyl 4-methyl-1,3-thiazole-5-carboxylate;4-methyl-1,3-thiazole-5-carboximidamide;hydrochloride
CID 161462361
diethyl 5-(benzylamino)-3-methylpyrazole-1,4-dicarboxylate
CID 10664236
ethyl 5-amino-3-methyl-1-(1,3-thiazole-2-carbonyl)pyrazole-4-carboxylate
CID 110468023

Frequently Asked Questions

What is the IUPAC name of ethyl 1-carbamimidoyl-3,5-dimethylpyrazole-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-carbamimidoyl-3,5-dimethylpyrazole-4-carboxylate;hydrochloride (CID 19382721) is ethyl 1-carbamimidoyl-3,5-dimethylpyrazole-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-carbamimidoyl-3,5-dimethylpyrazole-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-carbamimidoyl-3,5-dimethylpyrazole-4-carboxylate;hydrochloride is Cl.[H]/N=C(\N)n1nc(C)c(C(=O)OCC)c1C.
What is the InChIKey of ethyl 1-carbamimidoyl-3,5-dimethylpyrazole-4-carboxylate;hydrochloride?
The InChIKey is WBYRCAHQDVQECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2.ClH/c1-4-15-8(14)7-5(2)12-13(6(7)3)9(10)11;/h4H2,1-3H3,(H3,10,11);1H.
What are the key properties of ethyl 1-carbamimidoyl-3,5-dimethylpyrazole-4-carboxylate;hydrochloride?
ethyl 1-carbamimidoyl-3,5-dimethylpyrazole-4-carboxylate;hydrochloride has a molecular weight of 246.70 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-carbamimidoyl-3,5-dimethylpyrazole-4-carboxylate;hydrochloride is sourced from PubChem (CID 19382721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).