(1-methylbenzimidazol-5-yl) 3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylate

C19H14N4O4 — CID 90538243

IUPAC(1-methylbenzimidazol-5-yl) 3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylate
SMILESCn1cnc2cc(OC(=O)c3cc(-c4ccc5c(c4)OCO5)n[nH]3)ccc21
InChIInChI=1S/C19H14N4O4/c1-23-9-20-14-7-12(3-4-16(14)23)27-19(24)15-8-13(21-22-15)11-2-5-17-18(6-11)26-10-25-17/h2-9H,10H2,1H3,(H,21,22)
InChIKeyVBAKLABGWDFZGM-UHFFFAOYSA-N
MW362.35 g/mol
LogP2.91
Rot. Bonds3

About (1-methylbenzimidazol-5-yl) 3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylate

(1-methylbenzimidazol-5-yl) 3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylate (PubChem CID 90538243) has the molecular formula C19H14N4O4 and a molecular weight of 362.35 g/mol. Its IUPAC name is (1-methylbenzimidazol-5-yl) 3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name(1-methylbenzimidazol-5-yl) 3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylate
PubChem CID90538243
Molecular FormulaC19H14N4O4
Molecular Weight362.35 g/mol
Exact Mass362.10
IUPAC Name(1-methylbenzimidazol-5-yl) 3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylate
SMILESCn1cnc2cc(OC(=O)c3cc(-c4ccc5c(c4)OCO5)n[nH]3)ccc21
InChIInChI=1S/C19H14N4O4/c1-23-9-20-14-7-12(3-4-16(14)23)27-19(24)15-8-13(21-22-15)11-2-5-17-18(6-11)26-10-25-17/h2-9H,10H2,1H3,(H,21,22)
InChIKeyVBAKLABGWDFZGM-UHFFFAOYSA-N
XLogP2.91
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbohydrazide
CID 853504
(1-methylbenzimidazol-5-yl) 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 90538204
3-(1,3-benzodioxol-5-yl)-N-[(2-ethylpyrazol-3-yl)methyl]-N-methyl-1H-pyrazole-5-carboxamide
CID 19515569
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90576097
3-(1,3-benzodioxol-5-yl)-N-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1H-pyrazole-5-carboxamide
CID 46969654
3-(1,3-benzodioxol-5-yl)-N-butan-2-yl-1H-pyrazole-5-carboxamide
CID 19513302
3-(1,3-benzodioxol-5-yl)-N-[4-(difluoromethoxy)-2-methylphenyl]-1H-pyrazole-5-carboxamide
CID 19513359
3-(1,3-benzodioxol-5-yl)-N-[2-(4-ethyl-6-oxopyrimidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 71795159
3-(1,3-benzodioxol-5-yl)-N-[[3-(1-methylpyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-pyrazole-5-carboxamide
CID 91632242
3-(1,3-benzodioxol-5-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1H-pyrazole-5-carboxamide
CID 19513466
3-(1,3-benzodioxol-5-yl)-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 121116094
[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone
CID 90637026

Frequently Asked Questions

What is the IUPAC name of (1-methylbenzimidazol-5-yl) 3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylate?
The IUPAC name of (1-methylbenzimidazol-5-yl) 3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylate (CID 90538243) is (1-methylbenzimidazol-5-yl) 3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for (1-methylbenzimidazol-5-yl) 3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for (1-methylbenzimidazol-5-yl) 3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylate is Cn1cnc2cc(OC(=O)c3cc(-c4ccc5c(c4)OCO5)n[nH]3)ccc21.
What is the InChIKey of (1-methylbenzimidazol-5-yl) 3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylate?
The InChIKey is VBAKLABGWDFZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O4/c1-23-9-20-14-7-12(3-4-16(14)23)27-19(24)15-8-13(21-22-15)11-2-5-17-18(6-11)26-10-25-17/h2-9H,10H2,1H3,(H,21,22).
What are the key properties of (1-methylbenzimidazol-5-yl) 3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylate?
(1-methylbenzimidazol-5-yl) 3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylate has a molecular weight of 362.35 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylbenzimidazol-5-yl) 3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 90538243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).