methyl 6-[[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate

C25H28N4O3 — CID 44819881

IUPACmethyl 6-[[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NC2CCCc3c2cnn3-c2ccc(C(C)(C)C)cc2)nc1
InChIInChI=1S/C25H28N4O3/c1-25(2,3)17-9-11-18(12-10-17)29-22-7-5-6-20(19(22)15-27-29)28-23(30)21-13-8-16(14-26-21)24(31)32-4/h8-15,20H,5-7H2,1-4H3,(H,28,30)
InChIKeyNPPSWEIXGVKAJO-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.16
Rot. Bonds4

About methyl 6-[[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate

methyl 6-[[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate (PubChem CID 44819881) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is methyl 6-[[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate
PubChem CID44819881
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Namemethyl 6-[[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NC2CCCc3c2cnn3-c2ccc(C(C)(C)C)cc2)nc1
InChIInChI=1S/C25H28N4O3/c1-25(2,3)17-9-11-18(12-10-17)29-22-7-5-6-20(19(22)15-27-29)28-23(30)21-13-8-16(14-26-21)24(31)32-4/h8-15,20H,5-7H2,1-4H3,(H,28,30)
InChIKeyNPPSWEIXGVKAJO-UHFFFAOYSA-N
XLogP4.16
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-[[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate (CID 44819881) is methyl 6-[[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)NC2CCCc3c2cnn3-c2ccc(C(C)(C)C)cc2)nc1.
What is the InChIKey of methyl 6-[[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate?
The InChIKey is NPPSWEIXGVKAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-25(2,3)17-9-11-18(12-10-17)29-22-7-5-6-20(19(22)15-27-29)28-23(30)21-13-8-16(14-26-21)24(31)32-4/h8-15,20H,5-7H2,1-4H3,(H,28,30).
What are the key properties of methyl 6-[[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate?
methyl 6-[[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate has a molecular weight of 432.52 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate is sourced from PubChem (CID 44819881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).