ethyl 4-chloro-1,5-dimethylpyrazole-3-carboxylate

C8H11ClN2O2 — CID 1229863

IUPACethyl 4-chloro-1,5-dimethylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c(C)c1Cl
InChIInChI=1S/C8H11ClN2O2/c1-4-13-8(12)7-6(9)5(2)11(3)10-7/h4H2,1-3H3
InChIKeyLWNZAEYHLNHDGN-UHFFFAOYSA-N
MW202.64 g/mol
LogP1.56
Rot. Bonds2

About ethyl 4-chloro-1,5-dimethylpyrazole-3-carboxylate

ethyl 4-chloro-1,5-dimethylpyrazole-3-carboxylate (PubChem CID 1229863) has the molecular formula C8H11ClN2O2 and a molecular weight of 202.64 g/mol. Its IUPAC name is ethyl 4-chloro-1,5-dimethylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-1,5-dimethylpyrazole-3-carboxylate
PubChem CID1229863
Molecular FormulaC8H11ClN2O2
Molecular Weight202.64 g/mol
Exact Mass202.05
IUPAC Nameethyl 4-chloro-1,5-dimethylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c(C)c1Cl
InChIInChI=1S/C8H11ClN2O2/c1-4-13-8(12)7-6(9)5(2)11(3)10-7/h4H2,1-3H3
InChIKeyLWNZAEYHLNHDGN-UHFFFAOYSA-N
XLogP1.56
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-Dimethyl-5-ethoxycarbonylpyrazole
CID 138576
1,5-Dimethyl-3-ethoxycarbonylpyrazole
CID 138577
4-chloro-1,5-dimethyl-1H-pyrazole-3-carboxylic acid
CID 4585644
4-chloro-1,3-dimethyl-1H-pyrazole-5-carboxylic acid
CID 600040
ethyl 4-bromo-1,5-dimethyl-1H-pyrazole-3-carboxylate
CID 719633
methyl 1,5-dimethyl-1H-pyrazole-3-carboxylate
CID 2755339
Ethyl 1-isopropyl-5-methyl-1H-pyrazole-3-carboxylate
CID 23005696
ethyl 4-bromo-1,3-dimethyl-1H-pyrazole-5-carboxylate
CID 7022226
ethyl 5-(carbonochloridoyl)-1-methyl-1H-pyrazole-3-carboxylate
CID 50896449
Ethyl 1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate
CID 50896718
Ethyl 5-(difluoromethyl)-1-methyl-1H-pyrazole-3-carboxylate
CID 71668973
ethyl 4-(chloromethyl)-1,5-dimethyl-1H-pyrazole-3-carboxylate
CID 165663731

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-1,5-dimethylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-chloro-1,5-dimethylpyrazole-3-carboxylate (CID 1229863) is ethyl 4-chloro-1,5-dimethylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-1,5-dimethylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-1,5-dimethylpyrazole-3-carboxylate is CCOC(=O)c1nn(C)c(C)c1Cl.
What is the InChIKey of ethyl 4-chloro-1,5-dimethylpyrazole-3-carboxylate?
The InChIKey is LWNZAEYHLNHDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O2/c1-4-13-8(12)7-6(9)5(2)11(3)10-7/h4H2,1-3H3.
What are the key properties of ethyl 4-chloro-1,5-dimethylpyrazole-3-carboxylate?
ethyl 4-chloro-1,5-dimethylpyrazole-3-carboxylate has a molecular weight of 202.64 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-1,5-dimethylpyrazole-3-carboxylate is sourced from PubChem (CID 1229863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).