tert-butyl (2S)-2-[[5-amino-4-cyano-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate

C24H31N5O2 — CID 118669573

IUPACtert-butyl (2S)-2-[[5-amino-4-cyano-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1Cn1nc(C2CCc3ccccc3C2)c(C#N)c1N
InChIInChI=1S/C24H31N5O2/c1-24(2,3)31-23(30)28-12-6-9-19(28)15-29-22(26)20(14-25)21(27-29)18-11-10-16-7-4-5-8-17(16)13-18/h4-5,7-8,18-19H,6,9-13,15,26H2,1-3H3/t18?,19-/m0/s1
InChIKeyZLVFCMFJLWOARW-GGYWPGCISA-N
MW421.55 g/mol
LogP4.01
Rot. Bonds3

About tert-butyl (2S)-2-[[5-amino-4-cyano-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[5-amino-4-cyano-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 118669573) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-amino-4-cyano-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-amino-4-cyano-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID118669573
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Nametert-butyl (2S)-2-[[5-amino-4-cyano-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1Cn1nc(C2CCc3ccccc3C2)c(C#N)c1N
InChIInChI=1S/C24H31N5O2/c1-24(2,3)31-23(30)28-12-6-9-19(28)15-29-22(26)20(14-25)21(27-29)18-11-10-16-7-4-5-8-17(16)13-18/h4-5,7-8,18-19H,6,9-13,15,26H2,1-3H3/t18?,19-/m0/s1
InChIKeyZLVFCMFJLWOARW-GGYWPGCISA-N
XLogP4.01
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[[5-amino-4-cyano-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-(2,3-dihydroindol-1-ylmethyl)pyrrolidine-1-carboxylate
CID 137320652
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CID 86714286
tert-butyl 2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 70841330
5-amino-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)pyrazole-4-carboxamide
CID 118669492
tert-butyl 2-[(4-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 156862698
tert-butyl 2-[(2-cyano-3-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 86714300
tert-butyl 2-(2-tritylsulfanylethyl)pyrrolidine-1-carboxylate
CID 164875537
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051
ethyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]triazole-4-carboxylate
CID 101407047
tert-butyl 2-[[(3-aminoquinoxalin-2-yl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 71647704
tert-butyl (2S)-2-[[(3-cyano-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97172699
tert-butyl 2-[[4-cyano-2-(hydroxymethyl)-1H-inden-5-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 175351411

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-amino-4-cyano-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[5-amino-4-cyano-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate (CID 118669573) is tert-butyl (2S)-2-[[5-amino-4-cyano-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[5-amino-4-cyano-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[5-amino-4-cyano-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1Cn1nc(C2CCc3ccccc3C2)c(C#N)c1N.
What is the InChIKey of tert-butyl (2S)-2-[[5-amino-4-cyano-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is ZLVFCMFJLWOARW-GGYWPGCISA-N. The full InChI is InChI=1S/C24H31N5O2/c1-24(2,3)31-23(30)28-12-6-9-19(28)15-29-22(26)20(14-25)21(27-29)18-11-10-16-7-4-5-8-17(16)13-18/h4-5,7-8,18-19H,6,9-13,15,26H2,1-3H3/t18?,19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[5-amino-4-cyano-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[5-amino-4-cyano-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 421.55 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[5-amino-4-cyano-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118669573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).