ethyl 5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-1-(1H-benzimidazol-2-yl)pyrazole-4-carboxylate

C20H23N5O2 — CID 45168306

IUPACethyl 5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-1-(1H-benzimidazol-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3ccccc3[nH]2)c1CN1CC2CCC1C2
InChIInChI=1S/C20H23N5O2/c1-2-27-19(26)15-10-21-25(20-22-16-5-3-4-6-17(16)23-20)18(15)12-24-11-13-7-8-14(24)9-13/h3-6,10,13-14H,2,7-9,11-12H2,1H3,(H,22,23)
InChIKeyNMYCMQGMWCUMDQ-UHFFFAOYSA-N
MW365.44 g/mol
LogP2.91
Rot. Bonds5

About ethyl 5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-1-(1H-benzimidazol-2-yl)pyrazole-4-carboxylate

ethyl 5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-1-(1H-benzimidazol-2-yl)pyrazole-4-carboxylate (PubChem CID 45168306) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is ethyl 5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-1-(1H-benzimidazol-2-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-1-(1H-benzimidazol-2-yl)pyrazole-4-carboxylate
PubChem CID45168306
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Nameethyl 5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-1-(1H-benzimidazol-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3ccccc3[nH]2)c1CN1CC2CCC1C2
InChIInChI=1S/C20H23N5O2/c1-2-27-19(26)15-10-21-25(20-22-16-5-3-4-6-17(16)23-20)18(15)12-24-11-13-7-8-14(24)9-13/h3-6,10,13-14H,2,7-9,11-12H2,1H3,(H,22,23)
InChIKeyNMYCMQGMWCUMDQ-UHFFFAOYSA-N
XLogP2.91
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-1-(1H-benzimidazol-2-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-1-(1H-benzimidazol-2-yl)pyrazole-4-carboxylate (CID 45168306) is ethyl 5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-1-(1H-benzimidazol-2-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-1-(1H-benzimidazol-2-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-1-(1H-benzimidazol-2-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc3ccccc3[nH]2)c1CN1CC2CCC1C2.
What is the InChIKey of ethyl 5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-1-(1H-benzimidazol-2-yl)pyrazole-4-carboxylate?
The InChIKey is NMYCMQGMWCUMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-2-27-19(26)15-10-21-25(20-22-16-5-3-4-6-17(16)23-20)18(15)12-24-11-13-7-8-14(24)9-13/h3-6,10,13-14H,2,7-9,11-12H2,1H3,(H,22,23).
What are the key properties of ethyl 5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-1-(1H-benzimidazol-2-yl)pyrazole-4-carboxylate?
ethyl 5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-1-(1H-benzimidazol-2-yl)pyrazole-4-carboxylate has a molecular weight of 365.44 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-1-(1H-benzimidazol-2-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 45168306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).