tert-butyl 5-[2-(4-bromophenyl)propanoylamino]-3-cyclopropylpyrazole-1-carboxylate

C20H24BrN3O3 — CID 139558779

IUPACtert-butyl 5-[2-(4-bromophenyl)propanoylamino]-3-cyclopropylpyrazole-1-carboxylate
SMILESCC(C(=O)Nc1cc(C2CC2)nn1C(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C20H24BrN3O3/c1-12(13-7-9-15(21)10-8-13)18(25)22-17-11-16(14-5-6-14)23-24(17)19(26)27-20(2,3)4/h7-12,14H,5-6H2,1-4H3,(H,22,25)
InChIKeyPYAIRWHRFBCFDY-UHFFFAOYSA-N
MW434.33 g/mol
LogP5.05
Rot. Bonds4

About tert-butyl 5-[2-(4-bromophenyl)propanoylamino]-3-cyclopropylpyrazole-1-carboxylate

tert-butyl 5-[2-(4-bromophenyl)propanoylamino]-3-cyclopropylpyrazole-1-carboxylate (PubChem CID 139558779) has the molecular formula C20H24BrN3O3 and a molecular weight of 434.33 g/mol. Its IUPAC name is tert-butyl 5-[2-(4-bromophenyl)propanoylamino]-3-cyclopropylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-(4-bromophenyl)propanoylamino]-3-cyclopropylpyrazole-1-carboxylate
PubChem CID139558779
Molecular FormulaC20H24BrN3O3
Molecular Weight434.33 g/mol
Exact Mass433.10
IUPAC Nametert-butyl 5-[2-(4-bromophenyl)propanoylamino]-3-cyclopropylpyrazole-1-carboxylate
SMILESCC(C(=O)Nc1cc(C2CC2)nn1C(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C20H24BrN3O3/c1-12(13-7-9-15(21)10-8-13)18(25)22-17-11-16(14-5-6-14)23-24(17)19(26)27-20(2,3)4/h7-12,14H,5-6H2,1-4H3,(H,22,25)
InChIKeyPYAIRWHRFBCFDY-UHFFFAOYSA-N
XLogP5.05
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.33
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-cyclobutyl-5-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoylamino]pyrazole-1-carboxylate
CID 18423585
tert-butyl 5-[2-(6-chloroimidazo[1,2-a]pyridin-2-yl)propanoylamino]-3-cyclopropylpyrazole-1-carboxylate
CID 169245289
tert-butyl 3-cyclopropyl-5-(phenoxycarbonylamino)pyrazole-1-carboxylate
CID 59394708
2-chloroethyl 5-[2-[4-(2-chloroethoxycarbonylamino)phenyl]propanoylamino]-3-cyclopropylpyrazole-1-carboxylate
CID 12043816
tert-butyl 3-[2-(4-cyanophenyl)propanoylamino]-5-cyclopropylpyrazole-1-carboxylate
CID 155703043
tert-butyl 5-amino-3-cyclopropylpyrazole-1-carboxylate
CID 11356513
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-amino-3-cyclopentylpyrazole-1-carboxylate
CID 18423587
tert-butyl 3-[2-(3-bromophenyl)propanoylamino]-5-butan-2-ylpyrazole-1-carboxylate
CID 145196962
tert-butyl 5-cyclopropyl-3-[(2,2-diphenylacetyl)amino]pyrazole-1-carboxylate
CID 11418646
tert-butyl 3-[1-(4-bromophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103711104
N-(3-cyclopentyl-1-methylpyrazol-5-yl)-2-methylpropanamide
CID 91529109

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-(4-bromophenyl)propanoylamino]-3-cyclopropylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[2-(4-bromophenyl)propanoylamino]-3-cyclopropylpyrazole-1-carboxylate (CID 139558779) is tert-butyl 5-[2-(4-bromophenyl)propanoylamino]-3-cyclopropylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-(4-bromophenyl)propanoylamino]-3-cyclopropylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[2-(4-bromophenyl)propanoylamino]-3-cyclopropylpyrazole-1-carboxylate is CC(C(=O)Nc1cc(C2CC2)nn1C(=O)OC(C)(C)C)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl 5-[2-(4-bromophenyl)propanoylamino]-3-cyclopropylpyrazole-1-carboxylate?
The InChIKey is PYAIRWHRFBCFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O3/c1-12(13-7-9-15(21)10-8-13)18(25)22-17-11-16(14-5-6-14)23-24(17)19(26)27-20(2,3)4/h7-12,14H,5-6H2,1-4H3,(H,22,25).
What are the key properties of tert-butyl 5-[2-(4-bromophenyl)propanoylamino]-3-cyclopropylpyrazole-1-carboxylate?
tert-butyl 5-[2-(4-bromophenyl)propanoylamino]-3-cyclopropylpyrazole-1-carboxylate has a molecular weight of 434.33 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-(4-bromophenyl)propanoylamino]-3-cyclopropylpyrazole-1-carboxylate is sourced from PubChem (CID 139558779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).