ethyl 1-(2-ethoxy-2-oxoethyl)-5-(1-hydroxyethyl)-3-phenylpyrazole-4-carboxylate

C18H22N2O5 — CID 12677011

IUPACethyl 1-(2-ethoxy-2-oxoethyl)-5-(1-hydroxyethyl)-3-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)Cn1nc(-c2ccccc2)c(C(=O)OCC)c1C(C)O
InChIInChI=1S/C18H22N2O5/c1-4-24-14(22)11-20-17(12(3)21)15(18(23)25-5-2)16(19-20)13-9-7-6-8-10-13/h6-10,12,21H,4-5,11H2,1-3H3
InChIKeyBPQNXPNZWIAWAJ-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.34
Rot. Bonds7

About ethyl 1-(2-ethoxy-2-oxoethyl)-5-(1-hydroxyethyl)-3-phenylpyrazole-4-carboxylate

ethyl 1-(2-ethoxy-2-oxoethyl)-5-(1-hydroxyethyl)-3-phenylpyrazole-4-carboxylate (PubChem CID 12677011) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is ethyl 1-(2-ethoxy-2-oxoethyl)-5-(1-hydroxyethyl)-3-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-ethoxy-2-oxoethyl)-5-(1-hydroxyethyl)-3-phenylpyrazole-4-carboxylate
PubChem CID12677011
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Nameethyl 1-(2-ethoxy-2-oxoethyl)-5-(1-hydroxyethyl)-3-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)Cn1nc(-c2ccccc2)c(C(=O)OCC)c1C(C)O
InChIInChI=1S/C18H22N2O5/c1-4-24-14(22)11-20-17(12(3)21)15(18(23)25-5-2)16(19-20)13-9-7-6-8-10-13/h6-10,12,21H,4-5,11H2,1-3H3
InChIKeyBPQNXPNZWIAWAJ-UHFFFAOYSA-N
XLogP2.34
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-butan-2-yl-1,3-diphenylpyrazole-4-carboxylate
CID 102030318
ethyl 2-(4-chloro-5-methyl-3-phenylpyrazol-1-yl)acetate
CID 59813948
ethyl 2-(4,5-diphenyltriazol-2-yl)acetate
CID 59363121
ethyl 2-[5-[3-(2-ethoxy-2-oxoethyl)-5-phenyltriazol-4-yl]-4-phenyltriazol-1-yl]acetate
CID 102307382
ethyl 3-oxo-2-(2-oxopropyl)-5,6-diphenylpyridazine-4-carboxylate
CID 7731874
ethyl 2-[5-amino-4-carbamoyl-3-(4-methylphenyl)pyrazol-1-yl]acetate
CID 54002860
ethyl 2-(5-amino-3-phenylpyrazol-1-yl)acetate
CID 820314
ethyl 2-ethyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 139241104
ethyl 1-methyl-3-phenylpyrazole-4-carboxylate
CID 14003898
ethyl 4-methyl-6-phenylpyrimidine-5-carboxylate
CID 135045794
ethyl 2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate
CID 20999278
ethyl 2-aminoazulene-1-carboxylate
CID 11458568

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-ethoxy-2-oxoethyl)-5-(1-hydroxyethyl)-3-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-ethoxy-2-oxoethyl)-5-(1-hydroxyethyl)-3-phenylpyrazole-4-carboxylate (CID 12677011) is ethyl 1-(2-ethoxy-2-oxoethyl)-5-(1-hydroxyethyl)-3-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-ethoxy-2-oxoethyl)-5-(1-hydroxyethyl)-3-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-ethoxy-2-oxoethyl)-5-(1-hydroxyethyl)-3-phenylpyrazole-4-carboxylate is CCOC(=O)Cn1nc(-c2ccccc2)c(C(=O)OCC)c1C(C)O.
What is the InChIKey of ethyl 1-(2-ethoxy-2-oxoethyl)-5-(1-hydroxyethyl)-3-phenylpyrazole-4-carboxylate?
The InChIKey is BPQNXPNZWIAWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-4-24-14(22)11-20-17(12(3)21)15(18(23)25-5-2)16(19-20)13-9-7-6-8-10-13/h6-10,12,21H,4-5,11H2,1-3H3.
What are the key properties of ethyl 1-(2-ethoxy-2-oxoethyl)-5-(1-hydroxyethyl)-3-phenylpyrazole-4-carboxylate?
ethyl 1-(2-ethoxy-2-oxoethyl)-5-(1-hydroxyethyl)-3-phenylpyrazole-4-carboxylate has a molecular weight of 346.38 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-ethoxy-2-oxoethyl)-5-(1-hydroxyethyl)-3-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 12677011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).