[6-(2H-benzotriazole-5-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl] N-[2-(4-chlorophenyl)ethyl]carbamate

C22H20ClN7O3 — CID 118158485

IUPAC[6-(2H-benzotriazole-5-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl] N-[2-(4-chlorophenyl)ethyl]carbamate
SMILESO=C(NCCc1ccc(Cl)cc1)Oc1n[nH]c2c1CCN(C(=O)c1ccc3n[nH]nc3c1)C2
InChIInChI=1S/C22H20ClN7O3/c23-15-4-1-13(2-5-15)7-9-24-22(32)33-20-16-8-10-30(12-19(16)25-28-20)21(31)14-3-6-17-18(11-14)27-29-26-17/h1-6,11H,7-10,12H2,(H,24,32)(H,25,28)(H,26,27,29)
InChIKeyMNELUYMEHSIHEP-UHFFFAOYSA-N
MW465.90 g/mol
LogP2.86
Rot. Bonds5

About [6-(2H-benzotriazole-5-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl] N-[2-(4-chlorophenyl)ethyl]carbamate

[6-(2H-benzotriazole-5-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl] N-[2-(4-chlorophenyl)ethyl]carbamate (PubChem CID 118158485) has the molecular formula C22H20ClN7O3 and a molecular weight of 465.90 g/mol. Its IUPAC name is [6-(2H-benzotriazole-5-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl] N-[2-(4-chlorophenyl)ethyl]carbamate.

Molecular Properties

Compound Name[6-(2H-benzotriazole-5-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl] N-[2-(4-chlorophenyl)ethyl]carbamate
PubChem CID118158485
Molecular FormulaC22H20ClN7O3
Molecular Weight465.90 g/mol
Exact Mass465.13
IUPAC Name[6-(2H-benzotriazole-5-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl] N-[2-(4-chlorophenyl)ethyl]carbamate
SMILESO=C(NCCc1ccc(Cl)cc1)Oc1n[nH]c2c1CCN(C(=O)c1ccc3n[nH]nc3c1)C2
InChIInChI=1S/C22H20ClN7O3/c23-15-4-1-13(2-5-15)7-9-24-22(32)33-20-16-8-10-30(12-19(16)25-28-20)21(31)14-3-6-17-18(11-14)27-29-26-17/h1-6,11H,7-10,12H2,(H,24,32)(H,25,28)(H,26,27,29)
InChIKeyMNELUYMEHSIHEP-UHFFFAOYSA-N
XLogP2.86
TPSA128.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.90
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(2H-benzotriazole-5-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl] N-[2-(4-chlorophenyl)ethyl]carbamate?
The IUPAC name of [6-(2H-benzotriazole-5-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl] N-[2-(4-chlorophenyl)ethyl]carbamate (CID 118158485) is [6-(2H-benzotriazole-5-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl] N-[2-(4-chlorophenyl)ethyl]carbamate.
What is the SMILES notation for [6-(2H-benzotriazole-5-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl] N-[2-(4-chlorophenyl)ethyl]carbamate?
The canonical SMILES for [6-(2H-benzotriazole-5-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl] N-[2-(4-chlorophenyl)ethyl]carbamate is O=C(NCCc1ccc(Cl)cc1)Oc1n[nH]c2c1CCN(C(=O)c1ccc3n[nH]nc3c1)C2.
What is the InChIKey of [6-(2H-benzotriazole-5-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl] N-[2-(4-chlorophenyl)ethyl]carbamate?
The InChIKey is MNELUYMEHSIHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN7O3/c23-15-4-1-13(2-5-15)7-9-24-22(32)33-20-16-8-10-30(12-19(16)25-28-20)21(31)14-3-6-17-18(11-14)27-29-26-17/h1-6,11H,7-10,12H2,(H,24,32)(H,25,28)(H,26,27,29).
What are the key properties of [6-(2H-benzotriazole-5-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl] N-[2-(4-chlorophenyl)ethyl]carbamate?
[6-(2H-benzotriazole-5-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl] N-[2-(4-chlorophenyl)ethyl]carbamate has a molecular weight of 465.90 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2H-benzotriazole-5-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl] N-[2-(4-chlorophenyl)ethyl]carbamate is sourced from PubChem (CID 118158485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).