ethane;ethyl 5-cyclopropyl-4-methyl-1H-pyrazole-3-carboxylate

C12H20N2O2 — CID 166528664

IUPACethane;ethyl 5-cyclopropyl-4-methyl-1H-pyrazole-3-carboxylate
SMILESCC.CCOC(=O)c1n[nH]c(C2CC2)c1C
InChIInChI=1S/C10H14N2O2.C2H6/c1-3-14-10(13)9-6(2)8(11-12-9)7-4-5-7;1-2/h7H,3-5H2,1-2H3,(H,11,12);1-2H3
InChIKeySBWVXFFXYMPVSE-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.80
Rot. Bonds3

About ethane;ethyl 5-cyclopropyl-4-methyl-1H-pyrazole-3-carboxylate

ethane;ethyl 5-cyclopropyl-4-methyl-1H-pyrazole-3-carboxylate (PubChem CID 166528664) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethane;ethyl 5-cyclopropyl-4-methyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 5-cyclopropyl-4-methyl-1H-pyrazole-3-carboxylate
PubChem CID166528664
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Nameethane;ethyl 5-cyclopropyl-4-methyl-1H-pyrazole-3-carboxylate
SMILESCC.CCOC(=O)c1n[nH]c(C2CC2)c1C
InChIInChI=1S/C10H14N2O2.C2H6/c1-3-14-10(13)9-6(2)8(11-12-9)7-4-5-7;1-2/h7H,3-5H2,1-2H3,(H,11,12);1-2H3
InChIKeySBWVXFFXYMPVSE-UHFFFAOYSA-N
XLogP2.80
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 5-cyclopropyl-4-methyl-1H-pyrazole-3-carboxylate?
The IUPAC name of ethane;ethyl 5-cyclopropyl-4-methyl-1H-pyrazole-3-carboxylate (CID 166528664) is ethane;ethyl 5-cyclopropyl-4-methyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethane;ethyl 5-cyclopropyl-4-methyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethane;ethyl 5-cyclopropyl-4-methyl-1H-pyrazole-3-carboxylate is CC.CCOC(=O)c1n[nH]c(C2CC2)c1C.
What is the InChIKey of ethane;ethyl 5-cyclopropyl-4-methyl-1H-pyrazole-3-carboxylate?
The InChIKey is SBWVXFFXYMPVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2.C2H6/c1-3-14-10(13)9-6(2)8(11-12-9)7-4-5-7;1-2/h7H,3-5H2,1-2H3,(H,11,12);1-2H3.
What are the key properties of ethane;ethyl 5-cyclopropyl-4-methyl-1H-pyrazole-3-carboxylate?
ethane;ethyl 5-cyclopropyl-4-methyl-1H-pyrazole-3-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 5-cyclopropyl-4-methyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 166528664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).