3-O-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl] 1-O-ethyl propanedioate

C16H17ClN2O4 — CID 151926408

IUPAC3-O-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl] 1-O-ethyl propanedioate
SMILESCCOC(=O)CC(=O)OCc1cnn(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H17ClN2O4/c1-2-22-15(20)7-16(21)23-11-13-8-18-19(10-13)9-12-3-5-14(17)6-4-12/h3-6,8,10H,2,7,9,11H2,1H3
InChIKeySXVOKQAQHDNPHM-UHFFFAOYSA-N
MW336.78 g/mol
LogP2.58
Rot. Bonds7

About 3-O-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl] 1-O-ethyl propanedioate

3-O-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl] 1-O-ethyl propanedioate (PubChem CID 151926408) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is 3-O-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl] 1-O-ethyl propanedioate.

Molecular Properties

Compound Name3-O-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl] 1-O-ethyl propanedioate
PubChem CID151926408
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Name3-O-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl] 1-O-ethyl propanedioate
SMILESCCOC(=O)CC(=O)OCc1cnn(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H17ClN2O4/c1-2-22-15(20)7-16(21)23-11-13-8-18-19(10-13)9-12-3-5-14(17)6-4-12/h3-6,8,10H,2,7,9,11H2,1H3
InChIKeySXVOKQAQHDNPHM-UHFFFAOYSA-N
XLogP2.58
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl] 1-O-ethyl propanedioate?
The IUPAC name of 3-O-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl] 1-O-ethyl propanedioate (CID 151926408) is 3-O-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl] 1-O-ethyl propanedioate.
What is the SMILES notation for 3-O-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl] 1-O-ethyl propanedioate?
The canonical SMILES for 3-O-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl] 1-O-ethyl propanedioate is CCOC(=O)CC(=O)OCc1cnn(Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-O-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl] 1-O-ethyl propanedioate?
The InChIKey is SXVOKQAQHDNPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4/c1-2-22-15(20)7-16(21)23-11-13-8-18-19(10-13)9-12-3-5-14(17)6-4-12/h3-6,8,10H,2,7,9,11H2,1H3.
What are the key properties of 3-O-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl] 1-O-ethyl propanedioate?
3-O-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl] 1-O-ethyl propanedioate has a molecular weight of 336.78 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl] 1-O-ethyl propanedioate is sourced from PubChem (CID 151926408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).