tert-butyl 3-[(2,5-dimethylbenzoyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate

C20H26N4O3 — CID 112532544

IUPACtert-butyl 3-[(2,5-dimethylbenzoyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCc1ccc(C)c(C(=O)Nc2n[nH]c3c2CCN(C(=O)OC(C)(C)C)C3)c1
InChIInChI=1S/C20H26N4O3/c1-12-6-7-13(2)15(10-12)18(25)21-17-14-8-9-24(11-16(14)22-23-17)19(26)27-20(3,4)5/h6-7,10H,8-9,11H2,1-5H3,(H2,21,22,23,25)
InChIKeyUQXJMVDOEHAYPP-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.57
Rot. Bonds2

About tert-butyl 3-[(2,5-dimethylbenzoyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate

tert-butyl 3-[(2,5-dimethylbenzoyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 112532544) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is tert-butyl 3-[(2,5-dimethylbenzoyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2,5-dimethylbenzoyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
PubChem CID112532544
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Nametert-butyl 3-[(2,5-dimethylbenzoyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCc1ccc(C)c(C(=O)Nc2n[nH]c3c2CCN(C(=O)OC(C)(C)C)C3)c1
InChIInChI=1S/C20H26N4O3/c1-12-6-7-13(2)15(10-12)18(25)21-17-14-8-9-24(11-16(14)22-23-17)19(26)27-20(3,4)5/h6-7,10H,8-9,11H2,1-5H3,(H2,21,22,23,25)
InChIKeyUQXJMVDOEHAYPP-UHFFFAOYSA-N
XLogP3.57
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2,5-dimethylbenzoyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 3-[(2,5-dimethylbenzoyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate (CID 112532544) is tert-butyl 3-[(2,5-dimethylbenzoyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2,5-dimethylbenzoyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 3-[(2,5-dimethylbenzoyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate is Cc1ccc(C)c(C(=O)Nc2n[nH]c3c2CCN(C(=O)OC(C)(C)C)C3)c1.
What is the InChIKey of tert-butyl 3-[(2,5-dimethylbenzoyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
The InChIKey is UQXJMVDOEHAYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-12-6-7-13(2)15(10-12)18(25)21-17-14-8-9-24(11-16(14)22-23-17)19(26)27-20(3,4)5/h6-7,10H,8-9,11H2,1-5H3,(H2,21,22,23,25).
What are the key properties of tert-butyl 3-[(2,5-dimethylbenzoyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
tert-butyl 3-[(2,5-dimethylbenzoyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2,5-dimethylbenzoyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 112532544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).