tert-butyl 5-cyclopropyl-3-[(2,2-diphenylacetyl)amino]pyrazole-1-carboxylate

C25H27N3O3 — CID 11418646

IUPACtert-butyl 5-cyclopropyl-3-[(2,2-diphenylacetyl)amino]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(NC(=O)C(c2ccccc2)c2ccccc2)cc1C1CC1
InChIInChI=1S/C25H27N3O3/c1-25(2,3)31-24(30)28-20(17-14-15-17)16-21(27-28)26-23(29)22(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,16-17,22H,14-15H2,1-3H3,(H,26,27,29)
InChIKeyGYFAKZBPZAKVJN-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.31
Rot. Bonds5

About tert-butyl 5-cyclopropyl-3-[(2,2-diphenylacetyl)amino]pyrazole-1-carboxylate

tert-butyl 5-cyclopropyl-3-[(2,2-diphenylacetyl)amino]pyrazole-1-carboxylate (PubChem CID 11418646) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is tert-butyl 5-cyclopropyl-3-[(2,2-diphenylacetyl)amino]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-cyclopropyl-3-[(2,2-diphenylacetyl)amino]pyrazole-1-carboxylate
PubChem CID11418646
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Nametert-butyl 5-cyclopropyl-3-[(2,2-diphenylacetyl)amino]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(NC(=O)C(c2ccccc2)c2ccccc2)cc1C1CC1
InChIInChI=1S/C25H27N3O3/c1-25(2,3)31-24(30)28-20(17-14-15-17)16-21(27-28)26-23(29)22(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,16-17,22H,14-15H2,1-3H3,(H,26,27,29)
InChIKeyGYFAKZBPZAKVJN-UHFFFAOYSA-N
XLogP5.31
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[2-(4-cyanophenyl)propanoylamino]-5-cyclopropylpyrazole-1-carboxylate
CID 155703043
tert-butyl 4-[4-[1-[[5-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]phenyl]piperazine-1-carboxylate
CID 139558808
tert-butyl 5-cyclopropyl-3-[[2-phenyl-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]amino]pyrazole-1-carboxylate
CID 58169585
tert-butyl 3-cyclopropyl-5-(phenoxycarbonylamino)pyrazole-1-carboxylate
CID 59394708
N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-2,2-diphenylacetamide
CID 121139309
tert-butyl 5-[2-(4-bromophenyl)propanoylamino]-3-cyclopropylpyrazole-1-carboxylate
CID 139558779
tert-butyl 4-(2,2-diphenylacetyl)piperazine-1-carboxylate
CID 16617188
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
tert-butyl 3-cyclopropyl-4-phenylpyrazole-1-carboxylate
CID 166993825
tert-butyl 5-amino-3-cyclopropylpyrazole-1-carboxylate
CID 11356513
tert-butyl 4-(5-amino-1-benzhydrylpyrazol-3-yl)piperidine-1-carboxylate
CID 118267766
tert-butyl 4-(3,3-diphenylpropanoylamino)piperidine-1-carboxylate
CID 52731291

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-cyclopropyl-3-[(2,2-diphenylacetyl)amino]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 5-cyclopropyl-3-[(2,2-diphenylacetyl)amino]pyrazole-1-carboxylate (CID 11418646) is tert-butyl 5-cyclopropyl-3-[(2,2-diphenylacetyl)amino]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-cyclopropyl-3-[(2,2-diphenylacetyl)amino]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-cyclopropyl-3-[(2,2-diphenylacetyl)amino]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(NC(=O)C(c2ccccc2)c2ccccc2)cc1C1CC1.
What is the InChIKey of tert-butyl 5-cyclopropyl-3-[(2,2-diphenylacetyl)amino]pyrazole-1-carboxylate?
The InChIKey is GYFAKZBPZAKVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-25(2,3)31-24(30)28-20(17-14-15-17)16-21(27-28)26-23(29)22(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,16-17,22H,14-15H2,1-3H3,(H,26,27,29).
What are the key properties of tert-butyl 5-cyclopropyl-3-[(2,2-diphenylacetyl)amino]pyrazole-1-carboxylate?
tert-butyl 5-cyclopropyl-3-[(2,2-diphenylacetyl)amino]pyrazole-1-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-cyclopropyl-3-[(2,2-diphenylacetyl)amino]pyrazole-1-carboxylate is sourced from PubChem (CID 11418646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).