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

C26H32N8O3 — CID 71535413

IUPACtert-butyl 4-[4-carbamoyl-3-[3-(imidazol-1-ylmethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3cccc(Cn4ccnc4)c3)n2)CC1
InChIInChI=1S/C26H32N8O3/c1-25(2,3)37-24(36)33-12-8-26(7-10-27,9-13-33)34-17-21(22(28)35)23(31-34)30-20-6-4-5-19(15-20)16-32-14-11-29-18-32/h4-6,11,14-15,17-18H,7-9,12-13,16H2,1-3H3,(H2,28,35)(H,30,31)
InChIKeyUEOFWGMPBJMCRS-UHFFFAOYSA-N
MW504.60 g/mol
LogP3.61
Rot. Bonds7

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

tert-butyl 4-[4-carbamoyl-3-[3-(imidazol-1-ylmethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 71535413) has the molecular formula C26H32N8O3 and a molecular weight of 504.60 g/mol. Its IUPAC name is tert-butyl 4-[4-carbamoyl-3-[3-(imidazol-1-ylmethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-carbamoyl-3-[3-(imidazol-1-ylmethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID71535413
Molecular FormulaC26H32N8O3
Molecular Weight504.60 g/mol
Exact Mass504.26
IUPAC Nametert-butyl 4-[4-carbamoyl-3-[3-(imidazol-1-ylmethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3cccc(Cn4ccnc4)c3)n2)CC1
InChIInChI=1S/C26H32N8O3/c1-25(2,3)37-24(36)33-12-8-26(7-10-27,9-13-33)34-17-21(22(28)35)23(31-34)30-20-6-4-5-19(15-20)16-32-14-11-29-18-32/h4-6,11,14-15,17-18H,7-9,12-13,16H2,1-3H3,(H2,28,35)(H,30,31)
InChIKeyUEOFWGMPBJMCRS-UHFFFAOYSA-N
XLogP3.61
TPSA144.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 53.61
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-[3-(imidazol-1-ylmethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-carbamoyl-3-[3-(imidazol-1-ylmethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 71535413) is tert-butyl 4-[4-carbamoyl-3-[3-(imidazol-1-ylmethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-carbamoyl-3-[3-(imidazol-1-ylmethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-carbamoyl-3-[3-(imidazol-1-ylmethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3cccc(Cn4ccnc4)c3)n2)CC1.
What is the InChIKey of tert-butyl 4-[4-carbamoyl-3-[3-(imidazol-1-ylmethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is UEOFWGMPBJMCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O3/c1-25(2,3)37-24(36)33-12-8-26(7-10-27,9-13-33)34-17-21(22(28)35)23(31-34)30-20-6-4-5-19(15-20)16-32-14-11-29-18-32/h4-6,11,14-15,17-18H,7-9,12-13,16H2,1-3H3,(H2,28,35)(H,30,31).
What are the key properties of tert-butyl 4-[4-carbamoyl-3-[3-(imidazol-1-ylmethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl 4-[4-carbamoyl-3-[3-(imidazol-1-ylmethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 504.60 g/mol, XLogP of 3.61, 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-[3-(imidazol-1-ylmethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 71535413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).