[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate

C18H22BrN3O3 — CID 46818490

IUPAC[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
SMILESCC(C)N(C(=O)COC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1)C(C)C
InChIInChI=1S/C18H22BrN3O3/c1-11(2)22(12(3)4)17(23)10-25-18(24)16-9-15(20-21-16)13-5-7-14(19)8-6-13/h5-9,11-12H,10H2,1-4H3,(H,20,21)
InChIKeyOIVHCNWTNMRMRX-UHFFFAOYSA-N
MW408.30 g/mol
LogP3.64
Rot. Bonds6

About [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate

[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate (PubChem CID 46818490) has the molecular formula C18H22BrN3O3 and a molecular weight of 408.30 g/mol. Its IUPAC name is [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
PubChem CID46818490
Molecular FormulaC18H22BrN3O3
Molecular Weight408.30 g/mol
Exact Mass407.08
IUPAC Name[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
SMILESCC(C)N(C(=O)COC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1)C(C)C
InChIInChI=1S/C18H22BrN3O3/c1-11(2)22(12(3)4)17(23)10-25-18(24)16-9-15(20-21-16)13-5-7-14(19)8-6-13/h5-9,11-12H,10H2,1-4H3,(H,20,21)
InChIKeyOIVHCNWTNMRMRX-UHFFFAOYSA-N
XLogP3.64
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 35607819
[2-(butan-2-ylamino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 46818452
(4-bromophenyl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 155931741
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 55521667
ethyl 3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylate
CID 75357945
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 46818683
3-(4-bromophenyl)-N-methyl-N-(2-methylbutyl)-1H-pyrazole-5-carboxamide
CID 86936191
ethyl 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 75357938
[2-(3-fluoroanilino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 32845913
(5-chlorothiadiazol-4-yl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 35607975
[2-[di(propan-2-yl)amino]-2-oxoethyl] 1H-indole-2-carboxylate
CID 9451057
[2-(4-bromoanilino)-2-oxoethyl] 3-(furan-3-yl)-1H-pyrazole-5-carboxylate
CID 167820262

Frequently Asked Questions

What is the IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate (CID 46818490) is [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate is CC(C)N(C(=O)COC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1)C(C)C.
What is the InChIKey of [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is OIVHCNWTNMRMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O3/c1-11(2)22(12(3)4)17(23)10-25-18(24)16-9-15(20-21-16)13-5-7-14(19)8-6-13/h5-9,11-12H,10H2,1-4H3,(H,20,21).
What are the key properties of [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 408.30 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 46818490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).