tert-butyl (3S)-5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate

C20H28N4O4 — CID 97312989

IUPACtert-butyl (3S)-5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate
SMILESCC(C)[C@@H](NC(=O)C1=NN(c2ccccc2)[C@H](C(=O)OC(C)(C)C)C1)C(N)=O
InChIInChI=1S/C20H28N4O4/c1-12(2)16(17(21)25)22-18(26)14-11-15(19(27)28-20(3,4)5)24(23-14)13-9-7-6-8-10-13/h6-10,12,15-16H,11H2,1-5H3,(H2,21,25)(H,22,26)/t15-,16+/m0/s1
InChIKeyRTBDDDJRPWDOGK-JKSUJKDBSA-N
MW388.47 g/mol
LogP1.59
Rot. Bonds6

About tert-butyl (3S)-5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate

tert-butyl (3S)-5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate (PubChem CID 97312989) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is tert-butyl (3S)-5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate
PubChem CID97312989
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Nametert-butyl (3S)-5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate
SMILESCC(C)[C@@H](NC(=O)C1=NN(c2ccccc2)[C@H](C(=O)OC(C)(C)C)C1)C(N)=O
InChIInChI=1S/C20H28N4O4/c1-12(2)16(17(21)25)22-18(26)14-11-15(19(27)28-20(3,4)5)24(23-14)13-9-7-6-8-10-13/h6-10,12,15-16H,11H2,1-5H3,(H2,21,25)(H,22,26)/t15-,16+/m0/s1
InChIKeyRTBDDDJRPWDOGK-JKSUJKDBSA-N
XLogP1.59
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate
CID 166195320
5-N-benzhydryl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 46577919
(3R)-2-phenyl-5-N-[(1S)-1-pyridin-2-ylethyl]-3,4-dihydropyrazole-3,5-dicarboxamide
CID 36629565
tert-butyl (3S)-5-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate
CID 97310855
methyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 95597362
(3R)-2-phenyl-5-N-[(1R)-1-[4-(phenylcarbamoylamino)phenyl]ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide
CID 51950985
(3R)-2-phenyl-5-N-[(2S)-1-pyrazol-1-ylpropan-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide
CID 38616647
(3S)-3-acetyl-N-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide
CID 97003473
tert-butyl 5-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate
CID 136539801
tert-butyl (3S)-5-[[6-[(2S)-2-methylmorpholin-4-yl]-3-pyridinyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate
CID 97185504
3-acetyl-N-(2-carbamoylphenyl)-2-phenyl-3,4-dihydropyrazole-5-carboxamide
CID 60620525
5-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 134022863

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate?
The IUPAC name of tert-butyl (3S)-5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate (CID 97312989) is tert-butyl (3S)-5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate.
What is the SMILES notation for tert-butyl (3S)-5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate?
The canonical SMILES for tert-butyl (3S)-5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate is CC(C)[C@@H](NC(=O)C1=NN(c2ccccc2)[C@H](C(=O)OC(C)(C)C)C1)C(N)=O.
What is the InChIKey of tert-butyl (3S)-5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate?
The InChIKey is RTBDDDJRPWDOGK-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-12(2)16(17(21)25)22-18(26)14-11-15(19(27)28-20(3,4)5)24(23-14)13-9-7-6-8-10-13/h6-10,12,15-16H,11H2,1-5H3,(H2,21,25)(H,22,26)/t15-,16+/m0/s1.
What are the key properties of tert-butyl (3S)-5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate?
tert-butyl (3S)-5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate has a molecular weight of 388.47 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate is sourced from PubChem (CID 97312989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).