ethyl 3-(4-bromophenyl)-1-(3-hydroxycyclopentyl)-4-isocyanopyrazole-5-carboxylate

C18H18BrN3O3 — CID 176774284

IUPACethyl 3-(4-bromophenyl)-1-(3-hydroxycyclopentyl)-4-isocyanopyrazole-5-carboxylate
SMILES[C-]#[N+]c1c(-c2ccc(Br)cc2)nn(C2CCC(O)C2)c1C(=O)OCC
InChIInChI=1S/C18H18BrN3O3/c1-3-25-18(24)17-16(20-2)15(11-4-6-12(19)7-5-11)21-22(17)13-8-9-14(23)10-13/h4-7,13-14,23H,3,8-10H2,1H3
InChIKeyGDIUXBDKLPYCAV-UHFFFAOYSA-N
MW404.26 g/mol
LogP4.13
Rot. Bonds4

About ethyl 3-(4-bromophenyl)-1-(3-hydroxycyclopentyl)-4-isocyanopyrazole-5-carboxylate

ethyl 3-(4-bromophenyl)-1-(3-hydroxycyclopentyl)-4-isocyanopyrazole-5-carboxylate (PubChem CID 176774284) has the molecular formula C18H18BrN3O3 and a molecular weight of 404.26 g/mol. Its IUPAC name is ethyl 3-(4-bromophenyl)-1-(3-hydroxycyclopentyl)-4-isocyanopyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-bromophenyl)-1-(3-hydroxycyclopentyl)-4-isocyanopyrazole-5-carboxylate
PubChem CID176774284
Molecular FormulaC18H18BrN3O3
Molecular Weight404.26 g/mol
Exact Mass403.05
IUPAC Nameethyl 3-(4-bromophenyl)-1-(3-hydroxycyclopentyl)-4-isocyanopyrazole-5-carboxylate
SMILES[C-]#[N+]c1c(-c2ccc(Br)cc2)nn(C2CCC(O)C2)c1C(=O)OCC
InChIInChI=1S/C18H18BrN3O3/c1-3-25-18(24)17-16(20-2)15(11-4-6-12(19)7-5-11)21-22(17)13-8-9-14(23)10-13/h4-7,13-14,23H,3,8-10H2,1H3
InChIKeyGDIUXBDKLPYCAV-UHFFFAOYSA-N
XLogP4.13
TPSA68.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

[5-[5-amino-3-(4-bromophenyl)-4-isocyanopyrazol-1-yl]oxan-2-yl]methanol
CID 176774290
4-[4-amino-3-(4-bromophenyl)-6,7-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexan-1-ol
CID 175935281
ethyl 5-amino-3-(4-bromophenyl)-1,2-oxazole-4-carboxylate
CID 59145411
ethyl 1-(4-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 9267927
ethyl 4-(4-bromophenyl)-1H-imidazole-5-carboxylate
CID 95498236
ethyl 3-(4-bromophenyl)-5-ethyltriazole-4-carboxylate
CID 118059748
ethyl 7-bromo-1-cyclopropyl-4-hydroxy-8-methyl-4H-quinoline-3-carboxylate
CID 140992397
ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrazole-5-carboxylate
CID 69282792
diethyl 1-(4-bromophenyl)-3-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)pyrazole-4,5-dicarboxylate
CID 162675054
ethyl 3-(4-bromophenyl)-4-nitro-1,2-oxazole-5-carboxylate
CID 66598806
ethyl 3-(4-bromophenyl)triazole-4-carboxylate
CID 71266147
ethyl 2-(4-bromophenyl)-4-cyclopropyl-1,3-oxazole-5-carboxylate
CID 114372237

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromophenyl)-1-(3-hydroxycyclopentyl)-4-isocyanopyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-bromophenyl)-1-(3-hydroxycyclopentyl)-4-isocyanopyrazole-5-carboxylate (CID 176774284) is ethyl 3-(4-bromophenyl)-1-(3-hydroxycyclopentyl)-4-isocyanopyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-bromophenyl)-1-(3-hydroxycyclopentyl)-4-isocyanopyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-bromophenyl)-1-(3-hydroxycyclopentyl)-4-isocyanopyrazole-5-carboxylate is [C-]#[N+]c1c(-c2ccc(Br)cc2)nn(C2CCC(O)C2)c1C(=O)OCC.
What is the InChIKey of ethyl 3-(4-bromophenyl)-1-(3-hydroxycyclopentyl)-4-isocyanopyrazole-5-carboxylate?
The InChIKey is GDIUXBDKLPYCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3/c1-3-25-18(24)17-16(20-2)15(11-4-6-12(19)7-5-11)21-22(17)13-8-9-14(23)10-13/h4-7,13-14,23H,3,8-10H2,1H3.
What are the key properties of ethyl 3-(4-bromophenyl)-1-(3-hydroxycyclopentyl)-4-isocyanopyrazole-5-carboxylate?
ethyl 3-(4-bromophenyl)-1-(3-hydroxycyclopentyl)-4-isocyanopyrazole-5-carboxylate has a molecular weight of 404.26 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromophenyl)-1-(3-hydroxycyclopentyl)-4-isocyanopyrazole-5-carboxylate is sourced from PubChem (CID 176774284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).