tert-butyl 4-[4-carbamoyl-3-(4-methoxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

C24H30N6O5 — CID 71536248

IUPACtert-butyl 4-[4-carbamoyl-3-(4-methoxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(Nc2nn(C3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc2C(N)=O)cc1
InChIInChI=1S/C24H30N6O5/c1-23(2,3)35-22(33)29-13-10-24(9-12-25,11-14-29)30-15-18(19(26)31)20(28-30)27-17-7-5-16(6-8-17)21(32)34-4/h5-8,15H,9-11,13-14H2,1-4H3,(H2,26,31)(H,27,28)
InChIKeyNWJDJSCXGQQPTA-UHFFFAOYSA-N
MW482.54 g/mol
LogP3.15
Rot. Bonds6

About tert-butyl 4-[4-carbamoyl-3-(4-methoxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

tert-butyl 4-[4-carbamoyl-3-(4-methoxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 71536248) has the molecular formula C24H30N6O5 and a molecular weight of 482.54 g/mol. Its IUPAC name is tert-butyl 4-[4-carbamoyl-3-(4-methoxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-carbamoyl-3-(4-methoxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID71536248
Molecular FormulaC24H30N6O5
Molecular Weight482.54 g/mol
Exact Mass482.23
IUPAC Nametert-butyl 4-[4-carbamoyl-3-(4-methoxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(Nc2nn(C3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc2C(N)=O)cc1
InChIInChI=1S/C24H30N6O5/c1-23(2,3)35-22(33)29-13-10-24(9-12-25,11-14-29)30-15-18(19(26)31)20(28-30)27-17-7-5-16(6-8-17)21(32)34-4/h5-8,15H,9-11,13-14H2,1-4H3,(H2,26,31)(H,27,28)
InChIKeyNWJDJSCXGQQPTA-UHFFFAOYSA-N
XLogP3.15
TPSA152.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 4-[4-carbamoyl-3-[4-(methylcarbamoyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536253
tert-butyl 4-[4-carbamoyl-3-(pyridin-4-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536781
tert-butyl 4-[4-carbamoyl-3-[(2,6-dichloro-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473490
tert-butyl 4-[4-carbamoyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473488
tert-butyl 4-[4-carbamoyl-3-[3-(2-fluorophenyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473514
tert-butyl (3S,4R)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)-3-methylpiperidine-1-carboxylate
CID 89473704
3-anilino-1-[4-(cyanomethyl)-1-(2-methoxyacetyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 89462244
4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid
CID 90331749
2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(6-methyl-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473393
cyclopentyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473742
2,2-difluoroethyl 4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473533
[4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl] 2,2,2-trifluoroacetate
CID 90331741

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-carbamoyl-3-(4-methoxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-carbamoyl-3-(4-methoxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 71536248) is tert-butyl 4-[4-carbamoyl-3-(4-methoxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-carbamoyl-3-(4-methoxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-carbamoyl-3-(4-methoxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is COC(=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-[4-carbamoyl-3-(4-methoxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is NWJDJSCXGQQPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O5/c1-23(2,3)35-22(33)29-13-10-24(9-12-25,11-14-29)30-15-18(19(26)31)20(28-30)27-17-7-5-16(6-8-17)21(32)34-4/h5-8,15H,9-11,13-14H2,1-4H3,(H2,26,31)(H,27,28).
What are the key properties of tert-butyl 4-[4-carbamoyl-3-(4-methoxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl 4-[4-carbamoyl-3-(4-methoxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 482.54 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-carbamoyl-3-(4-methoxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 71536248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).