6-(1,3-benzodioxol-5-yl)-2-[4-ethyl-5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]-1H-benzimidazole

C22H20N4O2 — CID 142236667

IUPAC6-(1,3-benzodioxol-5-yl)-2-[4-ethyl-5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]-1H-benzimidazole
SMILESC/C=C\c1[nH]nc(-c2nc3ccc(-c4ccc5c(c4)OCO5)cc3[nH]2)c1CC
InChIInChI=1S/C22H20N4O2/c1-3-5-16-15(4-2)21(26-25-16)22-23-17-8-6-13(10-18(17)24-22)14-7-9-19-20(11-14)28-12-27-19/h3,5-11H,4,12H2,1-2H3,(H,23,24)(H,25,26)/b5-3-
InChIKeyFLNJKBCDQQCGAP-HYXAFXHYSA-N
MW372.43 g/mol
LogP4.94
Rot. Bonds4

About 6-(1,3-benzodioxol-5-yl)-2-[4-ethyl-5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]-1H-benzimidazole

6-(1,3-benzodioxol-5-yl)-2-[4-ethyl-5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]-1H-benzimidazole (PubChem CID 142236667) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-2-[4-ethyl-5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-2-[4-ethyl-5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]-1H-benzimidazole
PubChem CID142236667
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name6-(1,3-benzodioxol-5-yl)-2-[4-ethyl-5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]-1H-benzimidazole
SMILESC/C=C\c1[nH]nc(-c2nc3ccc(-c4ccc5c(c4)OCO5)cc3[nH]2)c1CC
InChIInChI=1S/C22H20N4O2/c1-3-5-16-15(4-2)21(26-25-16)22-23-17-8-6-13(10-18(17)24-22)14-7-9-19-20(11-14)28-12-27-19/h3,5-11H,4,12H2,1-2H3,(H,23,24)(H,25,26)/b5-3-
InChIKeyFLNJKBCDQQCGAP-HYXAFXHYSA-N
XLogP4.94
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-(1H-Benzimidazol-2-YL)-1H-indazol-6-YL)-2-methoxyphenol
CID 135446004
2-[(3,4-dimethoxyphenyl)methyl]-1H-1,3-benzodiazole
CID 393989
2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazole
CID 136387444
2-(1,3-benzodioxol-5-yl)-1H-benzimidazole
CID 242962
2-methoxy-4-{3-[4-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-1H-indazol-6-yl}phenol
CID 135928471
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1H-benzimidazol-2-amine
CID 5723398
6-[1-[2-(3,4-dimethoxyphenyl)ethyl]triazol-4-yl]-1H-benzimidazole
CID 53379083
2-(3H-benzimidazol-5-yl)-5-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazole
CID 58433254
2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-1H-benzimidazole
CID 136325878
2-(1H-indazol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
CID 136929557
2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-1H-benzimidazole
CID 137002135
2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]cyclopropyl]-1H-benzimidazole
CID 71547302

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-[4-ethyl-5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]-1H-benzimidazole?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-[4-ethyl-5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]-1H-benzimidazole (CID 142236667) is 6-(1,3-benzodioxol-5-yl)-2-[4-ethyl-5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]-1H-benzimidazole.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-2-[4-ethyl-5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]-1H-benzimidazole?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-2-[4-ethyl-5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]-1H-benzimidazole is C/C=C\c1[nH]nc(-c2nc3ccc(-c4ccc5c(c4)OCO5)cc3[nH]2)c1CC.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-2-[4-ethyl-5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]-1H-benzimidazole?
The InChIKey is FLNJKBCDQQCGAP-HYXAFXHYSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-3-5-16-15(4-2)21(26-25-16)22-23-17-8-6-13(10-18(17)24-22)14-7-9-19-20(11-14)28-12-27-19/h3,5-11H,4,12H2,1-2H3,(H,23,24)(H,25,26)/b5-3-.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-2-[4-ethyl-5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]-1H-benzimidazole?
6-(1,3-benzodioxol-5-yl)-2-[4-ethyl-5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]-1H-benzimidazole has a molecular weight of 372.43 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-2-[4-ethyl-5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]-1H-benzimidazole is sourced from PubChem (CID 142236667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).