tert-butyl 4-[4-carbamoyl-3-[4-(2-methoxy-2-oxoethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

C25H32N6O5 — CID 86729389

IUPACtert-butyl 4-[4-carbamoyl-3-[4-(2-methoxy-2-oxoethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCOC(=O)Cc1ccc(Nc2nn(C3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc2C(N)=O)cc1
InChIInChI=1S/C25H32N6O5/c1-24(2,3)36-23(34)30-13-10-25(9-12-26,11-14-30)31-16-19(21(27)33)22(29-31)28-18-7-5-17(6-8-18)15-20(32)35-4/h5-8,16H,9-11,13-15H2,1-4H3,(H2,27,33)(H,28,29)
InChIKeyUPQRBPJPDRUOOZ-UHFFFAOYSA-N
MW496.57 g/mol
LogP3.08
Rot. Bonds7

About tert-butyl 4-[4-carbamoyl-3-[4-(2-methoxy-2-oxoethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

tert-butyl 4-[4-carbamoyl-3-[4-(2-methoxy-2-oxoethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 86729389) has the molecular formula C25H32N6O5 and a molecular weight of 496.57 g/mol. Its IUPAC name is tert-butyl 4-[4-carbamoyl-3-[4-(2-methoxy-2-oxoethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-carbamoyl-3-[4-(2-methoxy-2-oxoethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID86729389
Molecular FormulaC25H32N6O5
Molecular Weight496.57 g/mol
Exact Mass496.24
IUPAC Nametert-butyl 4-[4-carbamoyl-3-[4-(2-methoxy-2-oxoethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCOC(=O)Cc1ccc(Nc2nn(C3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc2C(N)=O)cc1
InChIInChI=1S/C25H32N6O5/c1-24(2,3)36-23(34)30-13-10-25(9-12-26,11-14-30)31-16-19(21(27)33)22(29-31)28-18-7-5-17(6-8-18)15-20(32)35-4/h5-8,16H,9-11,13-15H2,1-4H3,(H2,27,33)(H,28,29)
InChIKeyUPQRBPJPDRUOOZ-UHFFFAOYSA-N
XLogP3.08
TPSA152.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-carbamoyl-3-[4-(2-methoxy-2-oxoethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-carbamoyl-3-[4-(2-methoxy-2-oxoethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 86729389) is tert-butyl 4-[4-carbamoyl-3-[4-(2-methoxy-2-oxoethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-carbamoyl-3-[4-(2-methoxy-2-oxoethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-carbamoyl-3-[4-(2-methoxy-2-oxoethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is COC(=O)Cc1ccc(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-(2-methoxy-2-oxoethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is UPQRBPJPDRUOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O5/c1-24(2,3)36-23(34)30-13-10-25(9-12-26,11-14-30)31-16-19(21(27)33)22(29-31)28-18-7-5-17(6-8-18)15-20(32)35-4/h5-8,16H,9-11,13-15H2,1-4H3,(H2,27,33)(H,28,29).
What are the key properties of tert-butyl 4-[4-carbamoyl-3-[4-(2-methoxy-2-oxoethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl 4-[4-carbamoyl-3-[4-(2-methoxy-2-oxoethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 496.57 g/mol, XLogP of 3.08, 7 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-(2-methoxy-2-oxoethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 86729389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).