ethyl 5-[(2-chloroacetyl)amino]-1-methylpyrazole-4-carboxylate

C9H12ClN3O3 — CID 22695601

IUPACethyl 5-[(2-chloroacetyl)amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)CCl
InChIInChI=1S/C9H12ClN3O3/c1-3-16-9(15)6-5-11-13(2)8(6)12-7(14)4-10/h5H,3-4H2,1-2H3,(H,12,14)
InChIKeyFRPNFJSPPQTIEO-UHFFFAOYSA-N
MW245.67 g/mol
LogP0.77
Rot. Bonds4

About ethyl 5-[(2-chloroacetyl)amino]-1-methylpyrazole-4-carboxylate

ethyl 5-[(2-chloroacetyl)amino]-1-methylpyrazole-4-carboxylate (PubChem CID 22695601) has the molecular formula C9H12ClN3O3 and a molecular weight of 245.67 g/mol. Its IUPAC name is ethyl 5-[(2-chloroacetyl)amino]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-chloroacetyl)amino]-1-methylpyrazole-4-carboxylate
PubChem CID22695601
Molecular FormulaC9H12ClN3O3
Molecular Weight245.67 g/mol
Exact Mass245.06
IUPAC Nameethyl 5-[(2-chloroacetyl)amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)CCl
InChIInChI=1S/C9H12ClN3O3/c1-3-16-9(15)6-5-11-13(2)8(6)12-7(14)4-10/h5H,3-4H2,1-2H3,(H,12,14)
InChIKeyFRPNFJSPPQTIEO-UHFFFAOYSA-N
XLogP0.77
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-methyl-5-(propan-2-ylcarbamoylamino)pyrazole-4-carboxylate
CID 44574653
ethyl 5-[(2,2-dimethylpropanoyl)amino]-1-{2-[(2,2-dimethylpropanoyl)oxy]ethyl}-1H-pyrazole-4-carboxylate
CID 3244478
ethyl 4H,5H,6H,7H-pyrazolo(1,5-a)pyrimidine-3-carboxylate
CID 135741791
ethyl 5-[(cyclopropylcarbonyl)amino]-1-{2-[(cyclopropylcarbonyl)oxy]ethyl}-1H-pyrazole-4-carboxylate
CID 3243818
Ethyl 5-[(2-chloro-2,2-difluoroacetyl)amino]-1-methylpyrazole-4-carboxylate
CID 172450360
ethyl 3-acetamido-1H-pyrazole-4-carboxylate
CID 13350196
ethyl 6-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 136558343
Ethyl 5-[(2,2-dichloroacetyl)amino]-1-methylpyrazole-4-carboxylate
CID 2807856
Ethyl 5-propanamido-1-[2-(propanoyloxy)ethyl]-1H-pyrazole-4-carboxylate
CID 45106288
4-Ethyl 1-methyl 5-amino-1H-pyrazole-1,4-dicarboxylate
CID 2967086
Ethyl 1-acetyl-5-aminopyrazole-4-carboxylate
CID 4652436
Ethyl 5-oxo-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135513254

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-chloroacetyl)amino]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(2-chloroacetyl)amino]-1-methylpyrazole-4-carboxylate (CID 22695601) is ethyl 5-[(2-chloroacetyl)amino]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(2-chloroacetyl)amino]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(2-chloroacetyl)amino]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NC(=O)CCl.
What is the InChIKey of ethyl 5-[(2-chloroacetyl)amino]-1-methylpyrazole-4-carboxylate?
The InChIKey is FRPNFJSPPQTIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O3/c1-3-16-9(15)6-5-11-13(2)8(6)12-7(14)4-10/h5H,3-4H2,1-2H3,(H,12,14).
What are the key properties of ethyl 5-[(2-chloroacetyl)amino]-1-methylpyrazole-4-carboxylate?
ethyl 5-[(2-chloroacetyl)amino]-1-methylpyrazole-4-carboxylate has a molecular weight of 245.67 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-chloroacetyl)amino]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 22695601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).