tert-butyl 4-[3-[3-(benzotriazol-1-ylmethyl)anilino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

C29H33N9O3 — CID 71536503

IUPACtert-butyl 4-[3-[3-(benzotriazol-1-ylmethyl)anilino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3cccc(Cn4nnc5ccccc54)c3)n2)CC1
InChIInChI=1S/C29H33N9O3/c1-28(2,3)41-27(40)36-15-12-29(11-14-30,13-16-36)38-19-22(25(31)39)26(34-38)32-21-8-6-7-20(17-21)18-37-24-10-5-4-9-23(24)33-35-37/h4-10,17,19H,11-13,15-16,18H2,1-3H3,(H2,31,39)(H,32,34)
InChIKeyDUWOLACFSWZCCJ-UHFFFAOYSA-N
MW555.64 g/mol
LogP4.16
Rot. Bonds7

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

tert-butyl 4-[3-[3-(benzotriazol-1-ylmethyl)anilino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 71536503) has the molecular formula C29H33N9O3 and a molecular weight of 555.64 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-(benzotriazol-1-ylmethyl)anilino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[3-(benzotriazol-1-ylmethyl)anilino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID71536503
Molecular FormulaC29H33N9O3
Molecular Weight555.64 g/mol
Exact Mass555.27
IUPAC Nametert-butyl 4-[3-[3-(benzotriazol-1-ylmethyl)anilino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3cccc(Cn4nnc5ccccc54)c3)n2)CC1
InChIInChI=1S/C29H33N9O3/c1-28(2,3)41-27(40)36-15-12-29(11-14-30,13-16-36)38-19-22(25(31)39)26(34-38)32-21-8-6-7-20(17-21)18-37-24-10-5-4-9-23(24)33-35-37/h4-10,17,19H,11-13,15-16,18H2,1-3H3,(H2,31,39)(H,32,34)
InChIKeyDUWOLACFSWZCCJ-UHFFFAOYSA-N
XLogP4.16
TPSA156.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.64
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3-(benzotriazol-1-ylmethyl)anilino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[3-(benzotriazol-1-ylmethyl)anilino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 71536503) is tert-butyl 4-[3-[3-(benzotriazol-1-ylmethyl)anilino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[3-(benzotriazol-1-ylmethyl)anilino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[3-(benzotriazol-1-ylmethyl)anilino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3cccc(Cn4nnc5ccccc54)c3)n2)CC1.
What is the InChIKey of tert-butyl 4-[3-[3-(benzotriazol-1-ylmethyl)anilino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is DUWOLACFSWZCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9O3/c1-28(2,3)41-27(40)36-15-12-29(11-14-30,13-16-36)38-19-22(25(31)39)26(34-38)32-21-8-6-7-20(17-21)18-37-24-10-5-4-9-23(24)33-35-37/h4-10,17,19H,11-13,15-16,18H2,1-3H3,(H2,31,39)(H,32,34).
What are the key properties of tert-butyl 4-[3-[3-(benzotriazol-1-ylmethyl)anilino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl 4-[3-[3-(benzotriazol-1-ylmethyl)anilino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 555.64 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[3-(benzotriazol-1-ylmethyl)anilino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 71536503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).