ethane;ethyl 4,5-dimethyl-1H-pyrazole-3-carboxylate

C12H24N2O2 — CID 145047369

IUPACethane;ethyl 4,5-dimethyl-1H-pyrazole-3-carboxylate
SMILESCC.CC.CCOC(=O)c1n[nH]c(C)c1C
InChIInChI=1S/C8H12N2O2.2C2H6/c1-4-12-8(11)7-5(2)6(3)9-10-7;2*1-2/h4H2,1-3H3,(H,9,10);2*1-2H3
InChIKeyCZDKCOFQUPTMBG-UHFFFAOYSA-N
MW228.34 g/mol
LogP3.26
Rot. Bonds2

About ethane;ethyl 4,5-dimethyl-1H-pyrazole-3-carboxylate

ethane;ethyl 4,5-dimethyl-1H-pyrazole-3-carboxylate (PubChem CID 145047369) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is ethane;ethyl 4,5-dimethyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 4,5-dimethyl-1H-pyrazole-3-carboxylate
PubChem CID145047369
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Nameethane;ethyl 4,5-dimethyl-1H-pyrazole-3-carboxylate
SMILESCC.CC.CCOC(=O)c1n[nH]c(C)c1C
InChIInChI=1S/C8H12N2O2.2C2H6/c1-4-12-8(11)7-5(2)6(3)9-10-7;2*1-2/h4H2,1-3H3,(H,9,10);2*1-2H3
InChIKeyCZDKCOFQUPTMBG-UHFFFAOYSA-N
XLogP3.26
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylpropyl 4,5-dimethyl-1H-pyrazole-3-carboxylate
CID 176935377
ethane;ethyl 5-cyclopropyl-4-methyl-1H-pyrazole-3-carboxylate
CID 166528664
ethyl 4-(3-ethoxy-3-oxopropyl)-5-methyl-1H-pyrazole-3-carboxylate
CID 156825900
N-ethyl-4,5-dimethyl-1H-pyrazole-3-carboxamide
CID 126996863
ethyl 5-(4-chlorobutyl)-4-methyl-1H-pyrazole-3-carboxylate
CID 69492939
ethyl 4-amino-5-bromo-1H-pyrazole-3-carboxylate
CID 75525002
4,5-dimethyl-1H-pyrazole-3-carbothioic S-acid
CID 166818437
ethyl 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate
CID 71308089
5-ethoxycarbonyl-2H-triazole-4-carboxylic acid
CID 12998518
ethyl 5-(ethoxymethyl)-4-ethyl-1H-pyrazole-3-carboxylate
CID 123927688
ethyl 5-chloro-2H-triazole-4-carboxylate
CID 6405202
ethyl 4,5-dimethyl-1,2-oxazole-3-carboxylate
CID 11629661

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4,5-dimethyl-1H-pyrazole-3-carboxylate?
The IUPAC name of ethane;ethyl 4,5-dimethyl-1H-pyrazole-3-carboxylate (CID 145047369) is ethane;ethyl 4,5-dimethyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethane;ethyl 4,5-dimethyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethane;ethyl 4,5-dimethyl-1H-pyrazole-3-carboxylate is CC.CC.CCOC(=O)c1n[nH]c(C)c1C.
What is the InChIKey of ethane;ethyl 4,5-dimethyl-1H-pyrazole-3-carboxylate?
The InChIKey is CZDKCOFQUPTMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2.2C2H6/c1-4-12-8(11)7-5(2)6(3)9-10-7;2*1-2/h4H2,1-3H3,(H,9,10);2*1-2H3.
What are the key properties of ethane;ethyl 4,5-dimethyl-1H-pyrazole-3-carboxylate?
ethane;ethyl 4,5-dimethyl-1H-pyrazole-3-carboxylate has a molecular weight of 228.34 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4,5-dimethyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 145047369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).