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

C27H35N7O5 — CID 89473494

IUPACtert-butyl 4-[4-carbamoyl-3-[4-(morpholine-4-carbonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)CC1
InChIInChI=1S/C27H35N7O5/c1-26(2,3)39-25(37)33-12-9-27(8-11-28,10-13-33)34-18-21(22(29)35)23(31-34)30-20-6-4-19(5-7-20)24(36)32-14-16-38-17-15-32/h4-7,18H,8-10,12-17H2,1-3H3,(H2,29,35)(H,30,31)
InChIKeySARWFBRQUCTOIS-UHFFFAOYSA-N
MW537.62 g/mol
LogP2.84
Rot. Bonds6

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

tert-butyl 4-[4-carbamoyl-3-[4-(morpholine-4-carbonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 89473494) has the molecular formula C27H35N7O5 and a molecular weight of 537.62 g/mol. Its IUPAC name is tert-butyl 4-[4-carbamoyl-3-[4-(morpholine-4-carbonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-carbamoyl-3-[4-(morpholine-4-carbonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID89473494
Molecular FormulaC27H35N7O5
Molecular Weight537.62 g/mol
Exact Mass537.27
IUPAC Nametert-butyl 4-[4-carbamoyl-3-[4-(morpholine-4-carbonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)CC1
InChIInChI=1S/C27H35N7O5/c1-26(2,3)39-25(37)33-12-9-27(8-11-28,10-13-33)34-18-21(22(29)35)23(31-34)30-20-6-4-19(5-7-20)24(36)32-14-16-38-17-15-32/h4-7,18H,8-10,12-17H2,1-3H3,(H2,29,35)(H,30,31)
InChIKeySARWFBRQUCTOIS-UHFFFAOYSA-N
XLogP2.84
TPSA155.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 52.84
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-(morpholine-4-carbonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-carbamoyl-3-[4-(morpholine-4-carbonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 89473494) is tert-butyl 4-[4-carbamoyl-3-[4-(morpholine-4-carbonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-carbamoyl-3-[4-(morpholine-4-carbonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-carbamoyl-3-[4-(morpholine-4-carbonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)CC1.
What is the InChIKey of tert-butyl 4-[4-carbamoyl-3-[4-(morpholine-4-carbonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is SARWFBRQUCTOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O5/c1-26(2,3)39-25(37)33-12-9-27(8-11-28,10-13-33)34-18-21(22(29)35)23(31-34)30-20-6-4-19(5-7-20)24(36)32-14-16-38-17-15-32/h4-7,18H,8-10,12-17H2,1-3H3,(H2,29,35)(H,30,31).
What are the key properties of tert-butyl 4-[4-carbamoyl-3-[4-(morpholine-4-carbonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl 4-[4-carbamoyl-3-[4-(morpholine-4-carbonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 537.62 g/mol, XLogP of 2.84, 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-(morpholine-4-carbonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 89473494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).