tert-butyl 4-[4-carbamoyl-3-(pyridin-3-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

C21H27N7O3 — CID 89473491

IUPACtert-butyl 4-[4-carbamoyl-3-(pyridin-3-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3cccnc3)n2)CC1
InChIInChI=1S/C21H27N7O3/c1-20(2,3)31-19(30)27-11-7-21(6-9-22,8-12-27)28-14-16(17(23)29)18(26-28)25-15-5-4-10-24-13-15/h4-5,10,13-14H,6-8,11-12H2,1-3H3,(H2,23,29)(H,25,26)
InChIKeyDFVRGSWGJSYGMP-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.76
Rot. Bonds5

About tert-butyl 4-[4-carbamoyl-3-(pyridin-3-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

tert-butyl 4-[4-carbamoyl-3-(pyridin-3-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 89473491) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is tert-butyl 4-[4-carbamoyl-3-(pyridin-3-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-carbamoyl-3-(pyridin-3-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID89473491
Molecular FormulaC21H27N7O3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC Nametert-butyl 4-[4-carbamoyl-3-(pyridin-3-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3cccnc3)n2)CC1
InChIInChI=1S/C21H27N7O3/c1-20(2,3)31-19(30)27-11-7-21(6-9-22,8-12-27)28-14-16(17(23)29)18(26-28)25-15-5-4-10-24-13-15/h4-5,10,13-14H,6-8,11-12H2,1-3H3,(H2,23,29)(H,25,26)
InChIKeyDFVRGSWGJSYGMP-UHFFFAOYSA-N
XLogP2.76
TPSA139.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

CID 137174995
CID 137174995
CID 71506864
CID 71506864
CID 71534525
CID 71534525
CID 71534526
CID 71534526
CID 71534527
CID 71534527
CID 71534528
CID 71534528
CID 71535120
CID 71535120
CID 71535410
CID 71535410
CID 71535413
CID 71535413
CID 71536246
CID 71536246
CID 71536247
CID 71536247
CID 71536249
CID 71536249

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-carbamoyl-3-(pyridin-3-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-carbamoyl-3-(pyridin-3-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 89473491) is tert-butyl 4-[4-carbamoyl-3-(pyridin-3-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-carbamoyl-3-(pyridin-3-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-carbamoyl-3-(pyridin-3-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3cccnc3)n2)CC1.
What is the InChIKey of tert-butyl 4-[4-carbamoyl-3-(pyridin-3-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is DFVRGSWGJSYGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3/c1-20(2,3)31-19(30)27-11-7-21(6-9-22,8-12-27)28-14-16(17(23)29)18(26-28)25-15-5-4-10-24-13-15/h4-5,10,13-14H,6-8,11-12H2,1-3H3,(H2,23,29)(H,25,26).
What are the key properties of tert-butyl 4-[4-carbamoyl-3-(pyridin-3-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl 4-[4-carbamoyl-3-(pyridin-3-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-carbamoyl-3-(pyridin-3-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 89473491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).