tert-butyl 4-(cyanomethyl)-4-[3-(cyclopropylmethylamino)-4-formyl-5-[(Z)-2-(methylamino)ethenyl]pyrazol-1-yl]piperidine-1-carboxylate

C23H34N6O3 — CID 135162041

IUPACtert-butyl 4-(cyanomethyl)-4-[3-(cyclopropylmethylamino)-4-formyl-5-[(Z)-2-(methylamino)ethenyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCN/C=C\c1c(C=O)c(NCC2CC2)nn1C1(CC#N)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H34N6O3/c1-22(2,3)32-21(31)28-13-9-23(8-11-24,10-14-28)29-19(7-12-25-4)18(16-30)20(27-29)26-15-17-5-6-17/h7,12,16-17,25H,5-6,8-10,13-15H2,1-4H3,(H,26,27)/b12-7-
InChIKeyYMVKOHZFFCORLL-GHXNOFRVSA-N
MW442.56 g/mol
LogP3.35
Rot. Bonds8

About tert-butyl 4-(cyanomethyl)-4-[3-(cyclopropylmethylamino)-4-formyl-5-[(Z)-2-(methylamino)ethenyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-(cyanomethyl)-4-[3-(cyclopropylmethylamino)-4-formyl-5-[(Z)-2-(methylamino)ethenyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 135162041) has the molecular formula C23H34N6O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is tert-butyl 4-(cyanomethyl)-4-[3-(cyclopropylmethylamino)-4-formyl-5-[(Z)-2-(methylamino)ethenyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(cyanomethyl)-4-[3-(cyclopropylmethylamino)-4-formyl-5-[(Z)-2-(methylamino)ethenyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID135162041
Molecular FormulaC23H34N6O3
Molecular Weight442.56 g/mol
Exact Mass442.27
IUPAC Nametert-butyl 4-(cyanomethyl)-4-[3-(cyclopropylmethylamino)-4-formyl-5-[(Z)-2-(methylamino)ethenyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCN/C=C\c1c(C=O)c(NCC2CC2)nn1C1(CC#N)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H34N6O3/c1-22(2,3)32-21(31)28-13-9-23(8-11-24,10-14-28)29-19(7-12-25-4)18(16-30)20(27-29)26-15-17-5-6-17/h7,12,16-17,25H,5-6,8-10,13-15H2,1-4H3,(H,26,27)/b12-7-
InChIKeyYMVKOHZFFCORLL-GHXNOFRVSA-N
XLogP3.35
TPSA112.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(cyanomethyl)-4-[3-(cyclopropylmethylamino)-4-formyl-5-[(Z)-2-(methylamino)ethenyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(cyanomethyl)-4-[3-(cyclopropylmethylamino)-4-formyl-5-[(Z)-2-(methylamino)ethenyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 135162041) is tert-butyl 4-(cyanomethyl)-4-[3-(cyclopropylmethylamino)-4-formyl-5-[(Z)-2-(methylamino)ethenyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(cyanomethyl)-4-[3-(cyclopropylmethylamino)-4-formyl-5-[(Z)-2-(methylamino)ethenyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(cyanomethyl)-4-[3-(cyclopropylmethylamino)-4-formyl-5-[(Z)-2-(methylamino)ethenyl]pyrazol-1-yl]piperidine-1-carboxylate is CN/C=C\c1c(C=O)c(NCC2CC2)nn1C1(CC#N)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(cyanomethyl)-4-[3-(cyclopropylmethylamino)-4-formyl-5-[(Z)-2-(methylamino)ethenyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is YMVKOHZFFCORLL-GHXNOFRVSA-N. The full InChI is InChI=1S/C23H34N6O3/c1-22(2,3)32-21(31)28-13-9-23(8-11-24,10-14-28)29-19(7-12-25-4)18(16-30)20(27-29)26-15-17-5-6-17/h7,12,16-17,25H,5-6,8-10,13-15H2,1-4H3,(H,26,27)/b12-7-.
What are the key properties of tert-butyl 4-(cyanomethyl)-4-[3-(cyclopropylmethylamino)-4-formyl-5-[(Z)-2-(methylamino)ethenyl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-(cyanomethyl)-4-[3-(cyclopropylmethylamino)-4-formyl-5-[(Z)-2-(methylamino)ethenyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 442.56 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(cyanomethyl)-4-[3-(cyclopropylmethylamino)-4-formyl-5-[(Z)-2-(methylamino)ethenyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 135162041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).