[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

C14H13N3O5 — CID 46924900

IUPAC[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCc1cc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C14H13N3O5/c1-8-4-12(17-16-8)15-13(18)6-20-14(19)9-2-3-10-11(5-9)22-7-21-10/h2-5H,6-7H2,1H3,(H2,15,16,17,18)
InChIKeyDHWHIJAVCSDUBK-UHFFFAOYSA-N
MW303.27 g/mol
LogP1.24
Rot. Bonds4

About [2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 46924900) has the molecular formula C14H13N3O5 and a molecular weight of 303.27 g/mol. Its IUPAC name is [2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID46924900
Molecular FormulaC14H13N3O5
Molecular Weight303.27 g/mol
Exact Mass303.09
IUPAC Name[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCc1cc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C14H13N3O5/c1-8-4-12(17-16-8)15-13(18)6-20-14(19)9-2-3-10-11(5-9)22-7-21-10/h2-5H,6-7H2,1H3,(H2,15,16,17,18)
InChIKeyDHWHIJAVCSDUBK-UHFFFAOYSA-N
XLogP1.24
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2432731
[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 4-ethylbenzoate
CID 46860569
[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 46860573
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 7705888
[2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556610
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556975
[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 46860354
[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 31117091
4-O-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239662
[2-(2-bromoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2355342
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 8012657
[2-(cyclohexylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2370567

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 46924900) is [2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is Cc1cc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)n[nH]1.
What is the InChIKey of [2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is DHWHIJAVCSDUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5/c1-8-4-12(17-16-8)15-13(18)6-20-14(19)9-2-3-10-11(5-9)22-7-21-10/h2-5H,6-7H2,1H3,(H2,15,16,17,18).
What are the key properties of [2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 303.27 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 46924900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).