ethyl 4-[(2-benzylmorpholin-4-yl)methyl]-1H-pyrazole-5-carboxylate

C18H23N3O3 — CID 45180863

IUPACethyl 4-[(2-benzylmorpholin-4-yl)methyl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1CN1CCOC(Cc2ccccc2)C1
InChIInChI=1S/C18H23N3O3/c1-2-23-18(22)17-15(11-19-20-17)12-21-8-9-24-16(13-21)10-14-6-4-3-5-7-14/h3-7,11,16H,2,8-10,12-13H2,1H3,(H,19,20)
InChIKeySHQWPKUZILTGMC-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.03
Rot. Bonds6

About ethyl 4-[(2-benzylmorpholin-4-yl)methyl]-1H-pyrazole-5-carboxylate

ethyl 4-[(2-benzylmorpholin-4-yl)methyl]-1H-pyrazole-5-carboxylate (PubChem CID 45180863) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl 4-[(2-benzylmorpholin-4-yl)methyl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-benzylmorpholin-4-yl)methyl]-1H-pyrazole-5-carboxylate
PubChem CID45180863
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Nameethyl 4-[(2-benzylmorpholin-4-yl)methyl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1CN1CCOC(Cc2ccccc2)C1
InChIInChI=1S/C18H23N3O3/c1-2-23-18(22)17-15(11-19-20-17)12-21-8-9-24-16(13-21)10-14-6-4-3-5-7-14/h3-7,11,16H,2,8-10,12-13H2,1H3,(H,19,20)
InChIKeySHQWPKUZILTGMC-UHFFFAOYSA-N
XLogP2.03
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-benzylmorpholin-4-yl)methyl]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-[(2-benzylmorpholin-4-yl)methyl]-1H-pyrazole-5-carboxylate (CID 45180863) is ethyl 4-[(2-benzylmorpholin-4-yl)methyl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[(2-benzylmorpholin-4-yl)methyl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-[(2-benzylmorpholin-4-yl)methyl]-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]ncc1CN1CCOC(Cc2ccccc2)C1.
What is the InChIKey of ethyl 4-[(2-benzylmorpholin-4-yl)methyl]-1H-pyrazole-5-carboxylate?
The InChIKey is SHQWPKUZILTGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-2-23-18(22)17-15(11-19-20-17)12-21-8-9-24-16(13-21)10-14-6-4-3-5-7-14/h3-7,11,16H,2,8-10,12-13H2,1H3,(H,19,20).
What are the key properties of ethyl 4-[(2-benzylmorpholin-4-yl)methyl]-1H-pyrazole-5-carboxylate?
ethyl 4-[(2-benzylmorpholin-4-yl)methyl]-1H-pyrazole-5-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-benzylmorpholin-4-yl)methyl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 45180863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).