5-N-(3-chlorophenyl)-3-N-cyclobutyloxy-3-N-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxamide

C19H22ClN5O3 — CID 121445220

IUPAC5-N-(3-chlorophenyl)-3-N-cyclobutyloxy-3-N-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxamide
SMILESCN(OC1CCC1)C(=O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2
InChIInChI=1S/C19H22ClN5O3/c1-24(28-14-6-3-7-14)18(26)17-15-11-25(9-8-16(15)22-23-17)19(27)21-13-5-2-4-12(20)10-13/h2,4-5,10,14H,3,6-9,11H2,1H3,(H,21,27)(H,22,23)
InChIKeyNDGIFWHJCACRQE-UHFFFAOYSA-N
MW403.87 g/mol
LogP3.21
Rot. Bonds4

About 5-N-(3-chlorophenyl)-3-N-cyclobutyloxy-3-N-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxamide

5-N-(3-chlorophenyl)-3-N-cyclobutyloxy-3-N-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxamide (PubChem CID 121445220) has the molecular formula C19H22ClN5O3 and a molecular weight of 403.87 g/mol. Its IUPAC name is 5-N-(3-chlorophenyl)-3-N-cyclobutyloxy-3-N-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxamide.

Molecular Properties

Compound Name5-N-(3-chlorophenyl)-3-N-cyclobutyloxy-3-N-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxamide
PubChem CID121445220
Molecular FormulaC19H22ClN5O3
Molecular Weight403.87 g/mol
Exact Mass403.14
IUPAC Name5-N-(3-chlorophenyl)-3-N-cyclobutyloxy-3-N-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxamide
SMILESCN(OC1CCC1)C(=O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2
InChIInChI=1S/C19H22ClN5O3/c1-24(28-14-6-3-7-14)18(26)17-15-11-25(9-8-16(15)22-23-17)19(27)21-13-5-2-4-12(20)10-13/h2,4-5,10,14H,3,6-9,11H2,1H3,(H,21,27)(H,22,23)
InChIKeyNDGIFWHJCACRQE-UHFFFAOYSA-N
XLogP3.21
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-N-(3-chlorophenyl)-3-N-cyclobutyloxy-3-N-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxamide?
The IUPAC name of 5-N-(3-chlorophenyl)-3-N-cyclobutyloxy-3-N-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxamide (CID 121445220) is 5-N-(3-chlorophenyl)-3-N-cyclobutyloxy-3-N-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxamide.
What is the SMILES notation for 5-N-(3-chlorophenyl)-3-N-cyclobutyloxy-3-N-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxamide?
The canonical SMILES for 5-N-(3-chlorophenyl)-3-N-cyclobutyloxy-3-N-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxamide is CN(OC1CCC1)C(=O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2.
What is the InChIKey of 5-N-(3-chlorophenyl)-3-N-cyclobutyloxy-3-N-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxamide?
The InChIKey is NDGIFWHJCACRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O3/c1-24(28-14-6-3-7-14)18(26)17-15-11-25(9-8-16(15)22-23-17)19(27)21-13-5-2-4-12(20)10-13/h2,4-5,10,14H,3,6-9,11H2,1H3,(H,21,27)(H,22,23).
What are the key properties of 5-N-(3-chlorophenyl)-3-N-cyclobutyloxy-3-N-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxamide?
5-N-(3-chlorophenyl)-3-N-cyclobutyloxy-3-N-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxamide has a molecular weight of 403.87 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-chlorophenyl)-3-N-cyclobutyloxy-3-N-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxamide is sourced from PubChem (CID 121445220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).