ethyl 1-(1H-benzimidazol-2-yl)-5-[(benzylamino)methyl]pyrazole-4-carboxylate

C21H21N5O2 — CID 118758520

IUPACethyl 1-(1H-benzimidazol-2-yl)-5-[(benzylamino)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3ccccc3[nH]2)c1CNCc1ccccc1
InChIInChI=1S/C21H21N5O2/c1-2-28-20(27)16-13-23-26(21-24-17-10-6-7-11-18(17)25-21)19(16)14-22-12-15-8-4-3-5-9-15/h3-11,13,22H,2,12,14H2,1H3,(H,24,25)
InChIKeySNNZAAIQQPLNIF-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.22
Rot. Bonds7

About ethyl 1-(1H-benzimidazol-2-yl)-5-[(benzylamino)methyl]pyrazole-4-carboxylate

ethyl 1-(1H-benzimidazol-2-yl)-5-[(benzylamino)methyl]pyrazole-4-carboxylate (PubChem CID 118758520) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is ethyl 1-(1H-benzimidazol-2-yl)-5-[(benzylamino)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1H-benzimidazol-2-yl)-5-[(benzylamino)methyl]pyrazole-4-carboxylate
PubChem CID118758520
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Nameethyl 1-(1H-benzimidazol-2-yl)-5-[(benzylamino)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3ccccc3[nH]2)c1CNCc1ccccc1
InChIInChI=1S/C21H21N5O2/c1-2-28-20(27)16-13-23-26(21-24-17-10-6-7-11-18(17)25-21)19(16)14-22-12-15-8-4-3-5-9-15/h3-11,13,22H,2,12,14H2,1H3,(H,24,25)
InChIKeySNNZAAIQQPLNIF-UHFFFAOYSA-N
XLogP3.22
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1H-benzimidazol-2-yl)-5-[(benzylamino)methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(1H-benzimidazol-2-yl)-5-[(benzylamino)methyl]pyrazole-4-carboxylate (CID 118758520) is ethyl 1-(1H-benzimidazol-2-yl)-5-[(benzylamino)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(1H-benzimidazol-2-yl)-5-[(benzylamino)methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(1H-benzimidazol-2-yl)-5-[(benzylamino)methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc3ccccc3[nH]2)c1CNCc1ccccc1.
What is the InChIKey of ethyl 1-(1H-benzimidazol-2-yl)-5-[(benzylamino)methyl]pyrazole-4-carboxylate?
The InChIKey is SNNZAAIQQPLNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-2-28-20(27)16-13-23-26(21-24-17-10-6-7-11-18(17)25-21)19(16)14-22-12-15-8-4-3-5-9-15/h3-11,13,22H,2,12,14H2,1H3,(H,24,25).
What are the key properties of ethyl 1-(1H-benzimidazol-2-yl)-5-[(benzylamino)methyl]pyrazole-4-carboxylate?
ethyl 1-(1H-benzimidazol-2-yl)-5-[(benzylamino)methyl]pyrazole-4-carboxylate has a molecular weight of 375.43 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1H-benzimidazol-2-yl)-5-[(benzylamino)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 118758520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).