ethyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate

C15H24BrN3O4 — CID 177001930

IUPACethyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(Br)nn1CC(CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H24BrN3O4/c1-6-10(17-14(21)23-15(3,4)5)9-19-11(8-12(16)18-19)13(20)22-7-2/h8,10H,6-7,9H2,1-5H3,(H,17,21)
InChIKeySQOBBERQDLALJA-UHFFFAOYSA-N
MW390.28 g/mol
LogP3.13
Rot. Bonds6

About ethyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate

ethyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate (PubChem CID 177001930) has the molecular formula C15H24BrN3O4 and a molecular weight of 390.28 g/mol. Its IUPAC name is ethyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate
PubChem CID177001930
Molecular FormulaC15H24BrN3O4
Molecular Weight390.28 g/mol
Exact Mass389.10
IUPAC Nameethyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(Br)nn1CC(CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H24BrN3O4/c1-6-10(17-14(21)23-15(3,4)5)9-19-11(8-12(16)18-19)13(20)22-7-2/h8,10H,6-7,9H2,1-5H3,(H,17,21)
InChIKeySQOBBERQDLALJA-UHFFFAOYSA-N
XLogP3.13
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-O-tert-butyl 5-O-ethyl 3-bromopyrazole-1,5-dicarboxylate
CID 146270204
methyl 3-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate
CID 170120050
diethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3,5-dicarboxylate
CID 67968131
ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 157026850
ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate
CID 14488339
tert-butyl N-[1-[(3,5-dibromo-4-hydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 107741164
tert-butyl N-[1-[(1-tert-butyltriazol-4-yl)methylamino]butan-2-yl]carbamate
CID 107250505
ethyl 3-tert-butyl-1-(2,2-difluoroethyl)pyrazole-5-carboxylate
CID 130229665
[3-bromo-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl]methyl-triethylazanium;methanesulfonate
CID 170328208
tert-butyl N-heptan-3-ylcarbamate;ethyl 2-ethyl-1,3-thiazole-4-carboxylate
CID 170970301
tert-butyl N-[1-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]butan-2-yl]carbamate
CID 107250486
tert-butyl N-[1-(1,3-thiazol-2-ylmethylamino)butan-2-yl]carbamate
CID 107250464

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate (CID 177001930) is ethyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate is CCOC(=O)c1cc(Br)nn1CC(CC)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate?
The InChIKey is SQOBBERQDLALJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3O4/c1-6-10(17-14(21)23-15(3,4)5)9-19-11(8-12(16)18-19)13(20)22-7-2/h8,10H,6-7,9H2,1-5H3,(H,17,21).
What are the key properties of ethyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate?
ethyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate has a molecular weight of 390.28 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate is sourced from PubChem (CID 177001930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).