ethyl 5-pentan-3-yl-1H-pyrazole-3-carboxylate

C11H18N2O2 — CID 71624416

IUPACethyl 5-pentan-3-yl-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(CC)CC)[nH]n1
InChIInChI=1S/C11H18N2O2/c1-4-8(5-2)9-7-10(13-12-9)11(14)15-6-3/h7-8H,4-6H2,1-3H3,(H,12,13)
InChIKeyBEOQPZKOYOBSEC-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.49
Rot. Bonds5

About ethyl 5-pentan-3-yl-1H-pyrazole-3-carboxylate

ethyl 5-pentan-3-yl-1H-pyrazole-3-carboxylate (PubChem CID 71624416) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is ethyl 5-pentan-3-yl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-pentan-3-yl-1H-pyrazole-3-carboxylate
PubChem CID71624416
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Nameethyl 5-pentan-3-yl-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(CC)CC)[nH]n1
InChIInChI=1S/C11H18N2O2/c1-4-8(5-2)9-7-10(13-12-9)11(14)15-6-3/h7-8H,4-6H2,1-3H3,(H,12,13)
InChIKeyBEOQPZKOYOBSEC-UHFFFAOYSA-N
XLogP2.49
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;ethyl 5-bromo-1H-pyrazole-3-carboxylate
CID 169144775
acetylene;ethyl 5-methyl-1H-pyrazole-3-carboxylate
CID 164570952
ethyl 5-trimethylsilyl-1H-pyrazole-3-carboxylate
CID 11975148
ethyl 5-pentadecyl-1H-pyrazole-3-carboxylate
CID 70581029
ethyl 5-(3-bromopropyl)-1H-pyrazole-3-carboxylate
CID 54326047
ethyl 5-[(1R,2R)-2-methylcyclopropyl]-1H-pyrazole-3-carboxylate
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5-cyclopentyl-1H-pyrazole-3-carboxylic acid;ethyl 5-cyclopentyl-1H-pyrazole-3-carboxylate
CID 162018519
ethyl 5-[(2S)-1-methylspiro[2.2]pentan-2-yl]-1H-pyrazole-3-carboxylate
CID 143252415
5-butylnonan-5-yl-(3-ethoxycarbonyl-1H-pyrazol-5-yl)tin
CID 141081798
ethyl 5-(phenylmethoxymethyl)-1H-pyrazole-3-carboxylate
CID 90326274
ethyl 3-iodo-1-propan-2-ylpyrazole-5-carboxylate;ethyl 5-iodo-1H-pyrazole-3-carboxylate
CID 159800695
ethyl 5-[3-[2,2-dimethylpropyl(methyl)silylidene]propyl]-1H-pyrazole-3-carboxylate
CID 150892596

Frequently Asked Questions

What is the IUPAC name of ethyl 5-pentan-3-yl-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-pentan-3-yl-1H-pyrazole-3-carboxylate (CID 71624416) is ethyl 5-pentan-3-yl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-pentan-3-yl-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-pentan-3-yl-1H-pyrazole-3-carboxylate is CCOC(=O)c1cc(C(CC)CC)[nH]n1.
What is the InChIKey of ethyl 5-pentan-3-yl-1H-pyrazole-3-carboxylate?
The InChIKey is BEOQPZKOYOBSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-4-8(5-2)9-7-10(13-12-9)11(14)15-6-3/h7-8H,4-6H2,1-3H3,(H,12,13).
What are the key properties of ethyl 5-pentan-3-yl-1H-pyrazole-3-carboxylate?
ethyl 5-pentan-3-yl-1H-pyrazole-3-carboxylate has a molecular weight of 210.28 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-pentan-3-yl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 71624416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).