2-methylpropyl 3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

C17H20ClN3O2 — CID 108726019

IUPAC2-methylpropyl 3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)COC(=O)N1CCc2[nH]nc(-c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C17H20ClN3O2/c1-11(2)10-23-17(22)21-8-7-15-14(9-21)16(20-19-15)12-3-5-13(18)6-4-12/h3-6,11H,7-10H2,1-2H3,(H,19,20)
InChIKeyBWGMHSOIPVSAEF-UHFFFAOYSA-N
MW333.82 g/mol
LogP3.88
Rot. Bonds3

About 2-methylpropyl 3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

2-methylpropyl 3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 108726019) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 2-methylpropyl 3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID108726019
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name2-methylpropyl 3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)COC(=O)N1CCc2[nH]nc(-c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C17H20ClN3O2/c1-11(2)10-23-17(22)21-8-7-15-14(9-21)16(20-19-15)12-3-5-13(18)6-4-12/h3-6,11H,7-10H2,1-2H3,(H,19,20)
InChIKeyBWGMHSOIPVSAEF-UHFFFAOYSA-N
XLogP3.88
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of 2-methylpropyl 3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 108726019) is 2-methylpropyl 3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for 2-methylpropyl 3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is CC(C)COC(=O)N1CCc2[nH]nc(-c3ccc(Cl)cc3)c2C1.
What is the InChIKey of 2-methylpropyl 3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is BWGMHSOIPVSAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-11(2)10-23-17(22)21-8-7-15-14(9-21)16(20-19-15)12-3-5-13(18)6-4-12/h3-6,11H,7-10H2,1-2H3,(H,19,20).
What are the key properties of 2-methylpropyl 3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
2-methylpropyl 3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 333.82 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 108726019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).