ethyl 1-[3-[methoxy-(2-methylpyrazol-3-yl)methyl]phenyl]benzimidazole-5-carboxylate

C22H22N4O3 — CID 67484191

IUPACethyl 1-[3-[methoxy-(2-methylpyrazol-3-yl)methyl]phenyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)ncn2-c1cccc(C(OC)c2ccnn2C)c1
InChIInChI=1S/C22H22N4O3/c1-4-29-22(27)16-8-9-19-18(13-16)23-14-26(19)17-7-5-6-15(12-17)21(28-3)20-10-11-24-25(20)2/h5-14,21H,4H2,1-3H3
InChIKeyIOKULENVKMRQBD-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.67
Rot. Bonds6

About ethyl 1-[3-[methoxy-(2-methylpyrazol-3-yl)methyl]phenyl]benzimidazole-5-carboxylate

ethyl 1-[3-[methoxy-(2-methylpyrazol-3-yl)methyl]phenyl]benzimidazole-5-carboxylate (PubChem CID 67484191) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl 1-[3-[methoxy-(2-methylpyrazol-3-yl)methyl]phenyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[methoxy-(2-methylpyrazol-3-yl)methyl]phenyl]benzimidazole-5-carboxylate
PubChem CID67484191
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Nameethyl 1-[3-[methoxy-(2-methylpyrazol-3-yl)methyl]phenyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)ncn2-c1cccc(C(OC)c2ccnn2C)c1
InChIInChI=1S/C22H22N4O3/c1-4-29-22(27)16-8-9-19-18(13-16)23-14-26(19)17-7-5-6-15(12-17)21(28-3)20-10-11-24-25(20)2/h5-14,21H,4H2,1-3H3
InChIKeyIOKULENVKMRQBD-UHFFFAOYSA-N
XLogP3.67
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-phenylbenzimidazole-5-carboxylate
CID 175878732
(NE)-N-[[1-[3-[methoxy-(2-methylpyrazol-3-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]hydroxylamine
CID 87460772
2-hydroxyethyl 1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate
CID 22330133
ethyl 1-(2,2-difluoroethyl)benzimidazole-5-carboxylate
CID 152584994
2-methoxyethyl 1-[3-(4-ethyl-3,5-dimethylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate
CID 22330098
ethyl 3-[3-[5-(furan-3-yl)benzimidazol-1-yl]phenyl]-3-piperazin-1-ylpropanoate
CID 22330195
2-(dimethylamino)ethyl 1-[3-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate
CID 22741926
2-methoxyethyl 1-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]phenyl]benzimidazole-5-carboxylate
CID 10183371
(NE)-N-[[1-[3-[methoxy(pyridin-3-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]hydroxylamine
CID 87417712
2-methoxyethyl 1-[3-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]phenyl]benzimidazole-5-carboxylate
CID 10185746
1-(3-bromophenyl)benzimidazole-5-carboxylic acid;ethane
CID 143546276
ethyl 3-amino-4-(benzimidazol-1-yl)benzoate
CID 61311135

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[methoxy-(2-methylpyrazol-3-yl)methyl]phenyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-[3-[methoxy-(2-methylpyrazol-3-yl)methyl]phenyl]benzimidazole-5-carboxylate (CID 67484191) is ethyl 1-[3-[methoxy-(2-methylpyrazol-3-yl)methyl]phenyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[3-[methoxy-(2-methylpyrazol-3-yl)methyl]phenyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-[3-[methoxy-(2-methylpyrazol-3-yl)methyl]phenyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)ncn2-c1cccc(C(OC)c2ccnn2C)c1.
What is the InChIKey of ethyl 1-[3-[methoxy-(2-methylpyrazol-3-yl)methyl]phenyl]benzimidazole-5-carboxylate?
The InChIKey is IOKULENVKMRQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-4-29-22(27)16-8-9-19-18(13-16)23-14-26(19)17-7-5-6-15(12-17)21(28-3)20-10-11-24-25(20)2/h5-14,21H,4H2,1-3H3.
What are the key properties of ethyl 1-[3-[methoxy-(2-methylpyrazol-3-yl)methyl]phenyl]benzimidazole-5-carboxylate?
ethyl 1-[3-[methoxy-(2-methylpyrazol-3-yl)methyl]phenyl]benzimidazole-5-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[methoxy-(2-methylpyrazol-3-yl)methyl]phenyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 67484191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).