6-(2H-benzotriazole-5-carbonyl)-N-[(4-chloro-2-fluorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide

C21H17ClFN7O2 — CID 46940811

IUPAC6-(2H-benzotriazole-5-carbonyl)-N-[(4-chloro-2-fluorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1F)c1n[nH]c2c1CCN(C(=O)c1ccc3n[nH]nc3c1)C2
InChIInChI=1S/C21H17ClFN7O2/c22-13-3-1-12(15(23)8-13)9-24-20(31)19-14-5-6-30(10-18(14)25-28-19)21(32)11-2-4-16-17(7-11)27-29-26-16/h1-4,7-8H,5-6,9-10H2,(H,24,31)(H,25,28)(H,26,27,29)
InChIKeyGFDYOBQWIPMPHY-UHFFFAOYSA-N
MW453.87 g/mol
LogP2.60
Rot. Bonds4

About 6-(2H-benzotriazole-5-carbonyl)-N-[(4-chloro-2-fluorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide

6-(2H-benzotriazole-5-carbonyl)-N-[(4-chloro-2-fluorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide (PubChem CID 46940811) has the molecular formula C21H17ClFN7O2 and a molecular weight of 453.87 g/mol. Its IUPAC name is 6-(2H-benzotriazole-5-carbonyl)-N-[(4-chloro-2-fluorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(2H-benzotriazole-5-carbonyl)-N-[(4-chloro-2-fluorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide
PubChem CID46940811
Molecular FormulaC21H17ClFN7O2
Molecular Weight453.87 g/mol
Exact Mass453.11
IUPAC Name6-(2H-benzotriazole-5-carbonyl)-N-[(4-chloro-2-fluorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1F)c1n[nH]c2c1CCN(C(=O)c1ccc3n[nH]nc3c1)C2
InChIInChI=1S/C21H17ClFN7O2/c22-13-3-1-12(15(23)8-13)9-24-20(31)19-14-5-6-30(10-18(14)25-28-19)21(32)11-2-4-16-17(7-11)27-29-26-16/h1-4,7-8H,5-6,9-10H2,(H,24,31)(H,25,28)(H,26,27,29)
InChIKeyGFDYOBQWIPMPHY-UHFFFAOYSA-N
XLogP2.60
TPSA119.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.87
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2H-benzotriazole-5-carbonyl)-N-[2-(4-nitrophenyl)ethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 46940808
[6-(2H-benzotriazole-5-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl] N-[2-(4-chlorophenyl)ethyl]carbamate
CID 118158485
5-(3-chlorobenzoyl)-N-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 91914428
N-[(2-chlorophenyl)methyl]-6-(2-ethoxyacetyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 166619239
5-(3-chlorobenzoyl)-N,N-dimethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 91914413
(6-chloronaphthalen-2-yl)-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)methanone
CID 167857550
N-[(2-fluorophenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 110388826
methyl 6-(3-methylbenzoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 84579818
6-(4-fluoro-3-hydroxybenzoyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 165428427
5-[2-(2,4-dichlorophenyl)acetyl]-N-[(3-methylphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 46076104
[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(3-fluorophenyl)methanone
CID 108726007
N-(2H-benzotriazol-5-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 71918378

Frequently Asked Questions

What is the IUPAC name of 6-(2H-benzotriazole-5-carbonyl)-N-[(4-chloro-2-fluorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide?
The IUPAC name of 6-(2H-benzotriazole-5-carbonyl)-N-[(4-chloro-2-fluorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide (CID 46940811) is 6-(2H-benzotriazole-5-carbonyl)-N-[(4-chloro-2-fluorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide.
What is the SMILES notation for 6-(2H-benzotriazole-5-carbonyl)-N-[(4-chloro-2-fluorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide?
The canonical SMILES for 6-(2H-benzotriazole-5-carbonyl)-N-[(4-chloro-2-fluorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide is O=C(NCc1ccc(Cl)cc1F)c1n[nH]c2c1CCN(C(=O)c1ccc3n[nH]nc3c1)C2.
What is the InChIKey of 6-(2H-benzotriazole-5-carbonyl)-N-[(4-chloro-2-fluorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide?
The InChIKey is GFDYOBQWIPMPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN7O2/c22-13-3-1-12(15(23)8-13)9-24-20(31)19-14-5-6-30(10-18(14)25-28-19)21(32)11-2-4-16-17(7-11)27-29-26-16/h1-4,7-8H,5-6,9-10H2,(H,24,31)(H,25,28)(H,26,27,29).
What are the key properties of 6-(2H-benzotriazole-5-carbonyl)-N-[(4-chloro-2-fluorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide?
6-(2H-benzotriazole-5-carbonyl)-N-[(4-chloro-2-fluorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide has a molecular weight of 453.87 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2H-benzotriazole-5-carbonyl)-N-[(4-chloro-2-fluorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide is sourced from PubChem (CID 46940811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).