cyclopropylmethyl 4-[4-carbamoyl-3-(2-cyclopropyl-2-oxoethyl)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

C21H27N5O4 — CID 148501522

IUPACcyclopropylmethyl 4-[4-carbamoyl-3-(2-cyclopropyl-2-oxoethyl)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESN#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(C(=O)OCC2CC2)CC1
InChIInChI=1S/C21H27N5O4/c22-8-5-21(6-9-25(10-7-21)20(29)30-13-14-1-2-14)26-12-16(19(23)28)17(24-26)11-18(27)15-3-4-15/h12,14-15H,1-7,9-11,13H2,(H2,23,28)
InChIKeyMKSWLRNJYIJZPT-UHFFFAOYSA-N
MW413.48 g/mol
LogP1.75
Rot. Bonds8

About cyclopropylmethyl 4-[4-carbamoyl-3-(2-cyclopropyl-2-oxoethyl)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

cyclopropylmethyl 4-[4-carbamoyl-3-(2-cyclopropyl-2-oxoethyl)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 148501522) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is cyclopropylmethyl 4-[4-carbamoyl-3-(2-cyclopropyl-2-oxoethyl)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namecyclopropylmethyl 4-[4-carbamoyl-3-(2-cyclopropyl-2-oxoethyl)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID148501522
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Namecyclopropylmethyl 4-[4-carbamoyl-3-(2-cyclopropyl-2-oxoethyl)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESN#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(C(=O)OCC2CC2)CC1
InChIInChI=1S/C21H27N5O4/c22-8-5-21(6-9-25(10-7-21)20(29)30-13-14-1-2-14)26-12-16(19(23)28)17(24-26)11-18(27)15-3-4-15/h12,14-15H,1-7,9-11,13H2,(H2,23,28)
InChIKeyMKSWLRNJYIJZPT-UHFFFAOYSA-N
XLogP1.75
TPSA131.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cyclopropylmethyl 4-[4-carbamoyl-3-(2-cyclopropyl-2-oxoethyl)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate with MolForge

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Related Compounds

1-[4-(Cyanomethyl)-1-[2-(3,3-difluorocyclobutyl)acetyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
CID 161243562
1-[7-(Cyanomethyl)-2-oxa-4-azoniaspiro[3.5]nonan-7-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
CID 157134829
1-[7-(Cyanomethyl)-2-oxaspiro[3.5]nonan-7-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
CID 158822915
Tert-butyl 4-[3-(5-cyclopropyl-1-methylpyrazol-4-yl)-3-oxopropanoyl]piperidine-1-carboxylate
CID 177750646
1-[1-(Cyanomethyl)-4-oxocyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
CID 158440199
1-[1-(Cyanomethyl)-4-hydroxycyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
CID 158440200
Tert-butyl 4-[4-carbamoyl-3-(2-methoxy-2-oxoethyl)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 158530588

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 4-[4-carbamoyl-3-(2-cyclopropyl-2-oxoethyl)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of cyclopropylmethyl 4-[4-carbamoyl-3-(2-cyclopropyl-2-oxoethyl)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 148501522) is cyclopropylmethyl 4-[4-carbamoyl-3-(2-cyclopropyl-2-oxoethyl)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for cyclopropylmethyl 4-[4-carbamoyl-3-(2-cyclopropyl-2-oxoethyl)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for cyclopropylmethyl 4-[4-carbamoyl-3-(2-cyclopropyl-2-oxoethyl)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(C(=O)OCC2CC2)CC1.
What is the InChIKey of cyclopropylmethyl 4-[4-carbamoyl-3-(2-cyclopropyl-2-oxoethyl)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is MKSWLRNJYIJZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c22-8-5-21(6-9-25(10-7-21)20(29)30-13-14-1-2-14)26-12-16(19(23)28)17(24-26)11-18(27)15-3-4-15/h12,14-15H,1-7,9-11,13H2,(H2,23,28).
What are the key properties of cyclopropylmethyl 4-[4-carbamoyl-3-(2-cyclopropyl-2-oxoethyl)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
cyclopropylmethyl 4-[4-carbamoyl-3-(2-cyclopropyl-2-oxoethyl)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 413.48 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 4-[4-carbamoyl-3-(2-cyclopropyl-2-oxoethyl)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 148501522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).