ethyl 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]benzimidazole-5-carboxylate

C21H18ClFN4O2 — CID 137458351

IUPACethyl 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)ncn2-c1c(-c2ccc(F)cc2Cl)c(C)nn1C
InChIInChI=1S/C21H18ClFN4O2/c1-4-29-21(28)13-5-8-18-17(9-13)24-11-27(18)20-19(12(2)25-26(20)3)15-7-6-14(23)10-16(15)22/h5-11H,4H2,1-3H3
InChIKeyIPMRIPNXTQWWDS-UHFFFAOYSA-N
MW412.85 g/mol
LogP4.70
Rot. Bonds4

About ethyl 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]benzimidazole-5-carboxylate

ethyl 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]benzimidazole-5-carboxylate (PubChem CID 137458351) has the molecular formula C21H18ClFN4O2 and a molecular weight of 412.85 g/mol. Its IUPAC name is ethyl 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]benzimidazole-5-carboxylate
PubChem CID137458351
Molecular FormulaC21H18ClFN4O2
Molecular Weight412.85 g/mol
Exact Mass412.11
IUPAC Nameethyl 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)ncn2-c1c(-c2ccc(F)cc2Cl)c(C)nn1C
InChIInChI=1S/C21H18ClFN4O2/c1-4-29-21(28)13-5-8-18-17(9-13)24-11-27(18)20-19(12(2)25-26(20)3)15-7-6-14(23)10-16(15)22/h5-11H,4H2,1-3H3
InChIKeyIPMRIPNXTQWWDS-UHFFFAOYSA-N
XLogP4.70
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]benzimidazole-5-carbonitrile
CID 137458422
1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-7-fluorobenzimidazole-5-carboxamide
CID 137458400
1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-5,7-difluorobenzimidazole
CID 137458561
ethyl 1-phenylbenzimidazole-5-carboxylate
CID 175878732
ethyl 1-(2,2-difluoroethyl)benzimidazole-5-carboxylate
CID 152584994
ethyl 2-(2-chloro-4-fluorophenyl)-4-methylpyrimidine-5-carboxylate
CID 102972448
ethyl 5-fluoro-1-methylbenzimidazole-2-carboxylate
CID 63358168
ethyl 6-(2-chloro-4-fluorophenyl)-2-methylpyridine-3-carboxylate
CID 115917522
1-(2,6-dichloro-4-fluorophenyl)benzimidazole-5-carboxylic acid
CID 83078714
ethyl 1-[3-[methoxy-(2-methylpyrazol-3-yl)methyl]phenyl]benzimidazole-5-carboxylate
CID 67484191
ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate
CID 169399029
ethyl 5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112685436

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]benzimidazole-5-carboxylate (CID 137458351) is ethyl 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)ncn2-c1c(-c2ccc(F)cc2Cl)c(C)nn1C.
What is the InChIKey of ethyl 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]benzimidazole-5-carboxylate?
The InChIKey is IPMRIPNXTQWWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O2/c1-4-29-21(28)13-5-8-18-17(9-13)24-11-27(18)20-19(12(2)25-26(20)3)15-7-6-14(23)10-16(15)22/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]benzimidazole-5-carboxylate?
ethyl 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]benzimidazole-5-carboxylate has a molecular weight of 412.85 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 137458351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).