ethyl 5-chloro-1-methylpyrazole-4-carboxylate

C7H9ClN2O2 — CID 2758821

IUPACethyl 5-chloro-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1Cl
InChIInChI=1S/C7H9ClN2O2/c1-3-12-7(11)5-4-9-10(2)6(5)8/h4H,3H2,1-2H3
InChIKeyUOKDEVVNDSYMRY-UHFFFAOYSA-N
MW188.61 g/mol
LogP1.25
Rot. Bonds2

About ethyl 5-chloro-1-methylpyrazole-4-carboxylate

ethyl 5-chloro-1-methylpyrazole-4-carboxylate (PubChem CID 2758821) has the molecular formula C7H9ClN2O2 and a molecular weight of 188.61 g/mol. Its IUPAC name is ethyl 5-chloro-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-1-methylpyrazole-4-carboxylate
PubChem CID2758821
Molecular FormulaC7H9ClN2O2
Molecular Weight188.61 g/mol
Exact Mass188.04
IUPAC Nameethyl 5-chloro-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1Cl
InChIInChI=1S/C7H9ClN2O2/c1-3-12-7(11)5-4-9-10(2)6(5)8/h4H,3H2,1-2H3
InChIKeyUOKDEVVNDSYMRY-UHFFFAOYSA-N
XLogP1.25
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.61
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-methyl-1H-pyrazole-4-carboxylate
CID 10130004
ethyl 1-methyl-1H-pyrazole-4-carboxylate
CID 11116265
5-Chloro-1-methyl-1H-pyrazole-4-carboxylic acid
CID 2735774
3-chloro-1-methyl-1H-pyrazole-4-carboxylic acid
CID 23361849
Ethyl 5-Bromo-1-methyl-1H-pyrazole-4-carboxylate
CID 53302113
ethyl 1-tert-butyl-5-iodo-1H-pyrazole-4-carboxylate
CID 67491466
ethyl 5-bromo-1-ethyl-1H-pyrazole-4-carboxylate
CID 89816380
ethyl 1-(difluoromethyl)-1H-pyrazole-4-carboxylate
CID 14616551
ethyl 1-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 14616553
Methyl 1-(difluoromethyl)pyrazole-4-carboxylate
CID 132273282
Methyl 5-chloro-1-methyl-1H-pyrazole-4-carboxylate
CID 13364386
ethyl 1-(2-cyanoethyl)-1H-pyrazole-4-carboxylate
CID 71756324

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-chloro-1-methylpyrazole-4-carboxylate (CID 2758821) is ethyl 5-chloro-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-chloro-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-chloro-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1Cl.
What is the InChIKey of ethyl 5-chloro-1-methylpyrazole-4-carboxylate?
The InChIKey is UOKDEVVNDSYMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O2/c1-3-12-7(11)5-4-9-10(2)6(5)8/h4H,3H2,1-2H3.
What are the key properties of ethyl 5-chloro-1-methylpyrazole-4-carboxylate?
ethyl 5-chloro-1-methylpyrazole-4-carboxylate has a molecular weight of 188.61 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 2758821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).