tert-butyl 4-[3-(4-acetylanilino)-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

C24H30N6O4 — CID 89462289

IUPACtert-butyl 4-[3-(4-acetylanilino)-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(=O)c1ccc(Nc2nn(C3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc2C(N)=O)cc1
InChIInChI=1S/C24H30N6O4/c1-16(31)17-5-7-18(8-6-17)27-21-19(20(26)32)15-30(28-21)24(9-12-25)10-13-29(14-11-24)22(33)34-23(2,3)4/h5-8,15H,9-11,13-14H2,1-4H3,(H2,26,32)(H,27,28)
InChIKeyZFJPSXNMMOFICO-UHFFFAOYSA-N
MW466.54 g/mol
LogP3.57
Rot. Bonds6

About tert-butyl 4-[3-(4-acetylanilino)-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

tert-butyl 4-[3-(4-acetylanilino)-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 89462289) has the molecular formula C24H30N6O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-acetylanilino)-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-acetylanilino)-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID89462289
Molecular FormulaC24H30N6O4
Molecular Weight466.54 g/mol
Exact Mass466.23
IUPAC Nametert-butyl 4-[3-(4-acetylanilino)-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(=O)c1ccc(Nc2nn(C3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc2C(N)=O)cc1
InChIInChI=1S/C24H30N6O4/c1-16(31)17-5-7-18(8-6-17)27-21-19(20(26)32)15-30(28-21)24(9-12-25)10-13-29(14-11-24)22(33)34-23(2,3)4/h5-8,15H,9-11,13-14H2,1-4H3,(H2,26,32)(H,27,28)
InChIKeyZFJPSXNMMOFICO-UHFFFAOYSA-N
XLogP3.57
TPSA143.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-acetylanilino)-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-acetylanilino)-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 89462289) is tert-butyl 4-[3-(4-acetylanilino)-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-acetylanilino)-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-acetylanilino)-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is CC(=O)c1ccc(Nc2nn(C3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc2C(N)=O)cc1.
What is the InChIKey of tert-butyl 4-[3-(4-acetylanilino)-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is ZFJPSXNMMOFICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O4/c1-16(31)17-5-7-18(8-6-17)27-21-19(20(26)32)15-30(28-21)24(9-12-25)10-13-29(14-11-24)22(33)34-23(2,3)4/h5-8,15H,9-11,13-14H2,1-4H3,(H2,26,32)(H,27,28).
What are the key properties of tert-butyl 4-[3-(4-acetylanilino)-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl 4-[3-(4-acetylanilino)-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 466.54 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-acetylanilino)-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 89462289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).