ethyl 4-chloro-1-(2,2-difluoroethyl)pyrazole-3-carboxylate

C8H9ClF2N2O2 — CID 122170798

IUPACethyl 4-chloro-1-(2,2-difluoroethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC(F)F)cc1Cl
InChIInChI=1S/C8H9ClF2N2O2/c1-2-15-8(14)7-5(9)3-13(12-7)4-6(10)11/h3,6H,2,4H2,1H3
InChIKeyYAMBNVJBDKJSLC-UHFFFAOYSA-N
MW238.62 g/mol
LogP1.98
Rot. Bonds4

About ethyl 4-chloro-1-(2,2-difluoroethyl)pyrazole-3-carboxylate

ethyl 4-chloro-1-(2,2-difluoroethyl)pyrazole-3-carboxylate (PubChem CID 122170798) has the molecular formula C8H9ClF2N2O2 and a molecular weight of 238.62 g/mol. Its IUPAC name is ethyl 4-chloro-1-(2,2-difluoroethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-1-(2,2-difluoroethyl)pyrazole-3-carboxylate
PubChem CID122170798
Molecular FormulaC8H9ClF2N2O2
Molecular Weight238.62 g/mol
Exact Mass238.03
IUPAC Nameethyl 4-chloro-1-(2,2-difluoroethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC(F)F)cc1Cl
InChIInChI=1S/C8H9ClF2N2O2/c1-2-15-8(14)7-5(9)3-13(12-7)4-6(10)11/h3,6H,2,4H2,1H3
InChIKeyYAMBNVJBDKJSLC-UHFFFAOYSA-N
XLogP1.98
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.62
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(2,2-difluoroethyl)-4-nitropyrazole-3-carboxylate
CID 122170828
ethyl 1-benzyl-4-chloropyrazole-3-carboxylate
CID 130298994
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CID 97298350
ethyl 4-chloro-1-(2,6-difluorophenyl)pyrazole-3-carboxylate
CID 155290443
ethyl 4-amino-1-(2-methylbutyl)pyrazole-3-carboxylate
CID 107344838
ethyl 4-chloro-1-(2,5-difluorophenyl)pyrazole-3-carboxylate
CID 155291590
4-chloro-1-(2,2-difluoroethyl)pyrazol-3-amine
CID 19622832
ethyl 4-amino-1-(3-amino-2-methyl-3-oxopropyl)pyrazole-3-carboxylate
CID 107345022
ethyl 4-amino-1-[(2-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 107344895
ethyl (2R)-2-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-3-sulfanylpropanoate
CID 19263325
ethyl 4-amino-1-(2-hydroxyethyl)pyrazole-3-carboxylate
CID 107344782
ethyl 4-(4-chloro-3-methylpyrazol-1-yl)-3-hydroxybutanoate
CID 82776989

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-1-(2,2-difluoroethyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-chloro-1-(2,2-difluoroethyl)pyrazole-3-carboxylate (CID 122170798) is ethyl 4-chloro-1-(2,2-difluoroethyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-1-(2,2-difluoroethyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-1-(2,2-difluoroethyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(CC(F)F)cc1Cl.
What is the InChIKey of ethyl 4-chloro-1-(2,2-difluoroethyl)pyrazole-3-carboxylate?
The InChIKey is YAMBNVJBDKJSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF2N2O2/c1-2-15-8(14)7-5(9)3-13(12-7)4-6(10)11/h3,6H,2,4H2,1H3.
What are the key properties of ethyl 4-chloro-1-(2,2-difluoroethyl)pyrazole-3-carboxylate?
ethyl 4-chloro-1-(2,2-difluoroethyl)pyrazole-3-carboxylate has a molecular weight of 238.62 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-1-(2,2-difluoroethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 122170798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).