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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Related Compounds

ethane;ethyl 4,5-dimethyl-1H-pyrazole-3-carboxylate
CID 145047369
ethyl (6S)-6-methyl-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxylate
CID 26599216
ethyl 5-cycloheptyl-2H-triazole-4-carboxylate
CID 165488917
ethyl (7S)-7-amino-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-b]pyridine-3-carboxylate
CID 172908157
ethyl (4R,7S)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate
CID 6950091
ethyl 11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylate
CID 156721823
ethyl (4S,7S)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate
CID 852806
ethyl 5-(oxan-4-yl)-4-phenyldiazenyl-1H-pyrazole-3-carboxylate
CID 136634363
ethyl (2S,4R,5S)-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate
CID 145080862
(2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide;ethyl (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate
CID 158488978
ethyl 5-amino-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate
CID 23005640
ethyl 8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylate
CID 167119327

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).