ethyl 1-[4-(1H-benzimidazol-2-ylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate

C21H19N5O3 — CID 46403197

IUPACethyl 1-[4-(1H-benzimidazol-2-ylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)Nc3nc4ccccc4[nH]3)cc2)c1C
InChIInChI=1S/C21H19N5O3/c1-3-29-20(28)16-12-22-26(13(16)2)15-10-8-14(9-11-15)19(27)25-21-23-17-6-4-5-7-18(17)24-21/h4-12H,3H2,1-2H3,(H2,23,24,25,27)
InChIKeyKVTOFMKNARHYQA-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.49
Rot. Bonds5

About ethyl 1-[4-(1H-benzimidazol-2-ylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate

ethyl 1-[4-(1H-benzimidazol-2-ylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate (PubChem CID 46403197) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is ethyl 1-[4-(1H-benzimidazol-2-ylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(1H-benzimidazol-2-ylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate
PubChem CID46403197
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Nameethyl 1-[4-(1H-benzimidazol-2-ylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)Nc3nc4ccccc4[nH]3)cc2)c1C
InChIInChI=1S/C21H19N5O3/c1-3-29-20(28)16-12-22-26(13(16)2)15-10-8-14(9-11-15)19(27)25-21-23-17-6-4-5-7-18(17)24-21/h4-12H,3H2,1-2H3,(H2,23,24,25,27)
InChIKeyKVTOFMKNARHYQA-UHFFFAOYSA-N
XLogP3.49
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[4-(1H-benzimidazol-2-ylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[4-[(2-chlorophenyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 31910537
ethyl 5-methyl-1-[4-[[4-(phenylcarbamoylamino)phenyl]carbamoyl]phenyl]pyrazole-4-carboxylate
CID 55683117
ethyl 5-(1H-benzimidazol-2-ylamino)-1-phenylpyrazole-4-carboxylate
CID 108775865
ethyl 1-[4-(2-hydroxyethylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate
CID 78867948
ethyl 5-methyl-1-[4-[(3-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 43070258
ethyl 1-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 52636921
ethyl 1-(4-hydroxyphenyl)-5-methylpyrazole-4-carboxylate
CID 86692424
ethyl 5-methyl-1-[4-(pentan-2-ylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46403241
ethyl 5-methyl-1-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46429346
ethyl 1-[4-[(4-imidazol-1-ylphenyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 55651692
ethyl 5-amino-1-[4-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363359
ethyl 5-methyl-1-[4-(1-pyridin-2-ylethylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 55649826

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(1H-benzimidazol-2-ylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-(1H-benzimidazol-2-ylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate (CID 46403197) is ethyl 1-[4-(1H-benzimidazol-2-ylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(1H-benzimidazol-2-ylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(1H-benzimidazol-2-ylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)Nc3nc4ccccc4[nH]3)cc2)c1C.
What is the InChIKey of ethyl 1-[4-(1H-benzimidazol-2-ylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate?
The InChIKey is KVTOFMKNARHYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-3-29-20(28)16-12-22-26(13(16)2)15-10-8-14(9-11-15)19(27)25-21-23-17-6-4-5-7-18(17)24-21/h4-12H,3H2,1-2H3,(H2,23,24,25,27).
What are the key properties of ethyl 1-[4-(1H-benzimidazol-2-ylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate?
ethyl 1-[4-(1H-benzimidazol-2-ylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate has a molecular weight of 389.42 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(1H-benzimidazol-2-ylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 46403197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).