ethyl 1-(6-chloro-5-phenoxy-1H-benzimidazol-2-yl)pyrazole-4-carboxylate

C19H15ClN4O3 — CID 66937474

IUPACethyl 1-(6-chloro-5-phenoxy-1H-benzimidazol-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3cc(Oc4ccccc4)c(Cl)cc3[nH]2)c1
InChIInChI=1S/C19H15ClN4O3/c1-2-26-18(25)12-10-21-24(11-12)19-22-15-8-14(20)17(9-16(15)23-19)27-13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H,22,23)
InChIKeyULRRQQVRJAYWSO-UHFFFAOYSA-N
MW382.81 g/mol
LogP4.37
Rot. Bonds5

About ethyl 1-(6-chloro-5-phenoxy-1H-benzimidazol-2-yl)pyrazole-4-carboxylate

ethyl 1-(6-chloro-5-phenoxy-1H-benzimidazol-2-yl)pyrazole-4-carboxylate (PubChem CID 66937474) has the molecular formula C19H15ClN4O3 and a molecular weight of 382.81 g/mol. Its IUPAC name is ethyl 1-(6-chloro-5-phenoxy-1H-benzimidazol-2-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(6-chloro-5-phenoxy-1H-benzimidazol-2-yl)pyrazole-4-carboxylate
PubChem CID66937474
Molecular FormulaC19H15ClN4O3
Molecular Weight382.81 g/mol
Exact Mass382.08
IUPAC Nameethyl 1-(6-chloro-5-phenoxy-1H-benzimidazol-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3cc(Oc4ccccc4)c(Cl)cc3[nH]2)c1
InChIInChI=1S/C19H15ClN4O3/c1-2-26-18(25)12-10-21-24(11-12)19-22-15-8-14(20)17(9-16(15)23-19)27-13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H,22,23)
InChIKeyULRRQQVRJAYWSO-UHFFFAOYSA-N
XLogP4.37
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.81
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-chloro-5-(propanoylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid
CID 66937339
ethyl 1-(2-acetylphenyl)pyrazole-4-carboxylate
CID 81499002
ethyl 1-[1-[(1S)-1-(2,5-dichlorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 177498480
ethyl 1-[6-[chloro-[2-[(3-chlorophenyl)methylsulfanylmethoxy]ethoxy]methyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylate
CID 140652700
6-chloro-2-(4-ethoxycarbonylpyrazol-1-yl)pyridine-3-carboxylic acid
CID 81497583
[1-[6-chloro-5-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 90329367
ethyl 1-(2-chloropyrimidin-4-yl)pyrazole-4-carboxylate
CID 81497796
ethyl 1-(4-amino-5-chloro-2-methylphenyl)pyrazole-4-carboxylate
CID 115555196
ethyl 2-chloro-3H-benzimidazole-5-carboxylate
CID 24799637
ethyl 1-(2-carbamothioyl-4-chlorophenyl)pyrazole-4-carboxylate
CID 81499001
1-(5-chloro-6-nitro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid
CID 135888974
ethyl 1-[5-[(4-methylsulfonylphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate
CID 157022908

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(6-chloro-5-phenoxy-1H-benzimidazol-2-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(6-chloro-5-phenoxy-1H-benzimidazol-2-yl)pyrazole-4-carboxylate (CID 66937474) is ethyl 1-(6-chloro-5-phenoxy-1H-benzimidazol-2-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(6-chloro-5-phenoxy-1H-benzimidazol-2-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(6-chloro-5-phenoxy-1H-benzimidazol-2-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc3cc(Oc4ccccc4)c(Cl)cc3[nH]2)c1.
What is the InChIKey of ethyl 1-(6-chloro-5-phenoxy-1H-benzimidazol-2-yl)pyrazole-4-carboxylate?
The InChIKey is ULRRQQVRJAYWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O3/c1-2-26-18(25)12-10-21-24(11-12)19-22-15-8-14(20)17(9-16(15)23-19)27-13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H,22,23).
What are the key properties of ethyl 1-(6-chloro-5-phenoxy-1H-benzimidazol-2-yl)pyrazole-4-carboxylate?
ethyl 1-(6-chloro-5-phenoxy-1H-benzimidazol-2-yl)pyrazole-4-carboxylate has a molecular weight of 382.81 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(6-chloro-5-phenoxy-1H-benzimidazol-2-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 66937474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).