tert-butyl 4-[3-(4-bromoanilino)-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

C22H27BrN6O3 — CID 71536246

IUPACtert-butyl 4-[3-(4-bromoanilino)-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(Br)cc3)n2)CC1
InChIInChI=1S/C22H27BrN6O3/c1-21(2,3)32-20(31)28-12-9-22(8-11-24,10-13-28)29-14-17(18(25)30)19(27-29)26-16-6-4-15(23)5-7-16/h4-7,14H,8-10,12-13H2,1-3H3,(H2,25,30)(H,26,27)
InChIKeyVQWRDWJBZRNERE-UHFFFAOYSA-N
MW503.40 g/mol
LogP4.13
Rot. Bonds5

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

tert-butyl 4-[3-(4-bromoanilino)-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 71536246) has the molecular formula C22H27BrN6O3 and a molecular weight of 503.40 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-bromoanilino)-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-bromoanilino)-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID71536246
Molecular FormulaC22H27BrN6O3
Molecular Weight503.40 g/mol
Exact Mass502.13
IUPAC Nametert-butyl 4-[3-(4-bromoanilino)-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(Br)cc3)n2)CC1
InChIInChI=1S/C22H27BrN6O3/c1-21(2,3)32-20(31)28-12-9-22(8-11-24,10-13-28)29-14-17(18(25)30)19(27-29)26-16-6-4-15(23)5-7-16/h4-7,14H,8-10,12-13H2,1-3H3,(H2,25,30)(H,26,27)
InChIKeyVQWRDWJBZRNERE-UHFFFAOYSA-N
XLogP4.13
TPSA126.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.40
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-bromoanilino)-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-bromoanilino)-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 71536246) is tert-butyl 4-[3-(4-bromoanilino)-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-bromoanilino)-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-bromoanilino)-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(Br)cc3)n2)CC1.
What is the InChIKey of tert-butyl 4-[3-(4-bromoanilino)-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is VQWRDWJBZRNERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN6O3/c1-21(2,3)32-20(31)28-12-9-22(8-11-24,10-13-28)29-14-17(18(25)30)19(27-29)26-16-6-4-15(23)5-7-16/h4-7,14H,8-10,12-13H2,1-3H3,(H2,25,30)(H,26,27).
What are the key properties of tert-butyl 4-[3-(4-bromoanilino)-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl 4-[3-(4-bromoanilino)-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 503.40 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-bromoanilino)-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 71536246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).