(1S,2R,3R,4R)-2-(4-bromophenyl)-3-[2-(1-ethyl-5-methylpyrazol-3-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

C25H29BrN4O2 — CID 91409433

IUPAC(1S,2R,3R,4R)-2-(4-bromophenyl)-3-[2-(1-ethyl-5-methylpyrazol-3-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCCn1nc(CC[C@@]2(C(N)=O)[C@@H]3C=C[C@@H](C34CC4)[C@@]2(C(N)=O)c2ccc(Br)cc2)cc1C
InChIInChI=1S/C25H29BrN4O2/c1-3-30-15(2)14-18(29-30)10-11-24(21(27)31)19-8-9-20(23(19)12-13-23)25(24,22(28)32)16-4-6-17(26)7-5-16/h4-9,14,19-20H,3,10-13H2,1-2H3,(H2,27,31)(H2,28,32)/t19-,20+,24+,25-/m1/s1
InChIKeyHAXANCZNZVRYAT-CYMHYUIHSA-N
MW497.44 g/mol
LogP3.40
Rot. Bonds7

About (1S,2R,3R,4R)-2-(4-bromophenyl)-3-[2-(1-ethyl-5-methylpyrazol-3-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

(1S,2R,3R,4R)-2-(4-bromophenyl)-3-[2-(1-ethyl-5-methylpyrazol-3-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 91409433) has the molecular formula C25H29BrN4O2 and a molecular weight of 497.44 g/mol. Its IUPAC name is (1S,2R,3R,4R)-2-(4-bromophenyl)-3-[2-(1-ethyl-5-methylpyrazol-3-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,3R,4R)-2-(4-bromophenyl)-3-[2-(1-ethyl-5-methylpyrazol-3-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID91409433
Molecular FormulaC25H29BrN4O2
Molecular Weight497.44 g/mol
Exact Mass496.15
IUPAC Name(1S,2R,3R,4R)-2-(4-bromophenyl)-3-[2-(1-ethyl-5-methylpyrazol-3-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCCn1nc(CC[C@@]2(C(N)=O)[C@@H]3C=C[C@@H](C34CC4)[C@@]2(C(N)=O)c2ccc(Br)cc2)cc1C
InChIInChI=1S/C25H29BrN4O2/c1-3-30-15(2)14-18(29-30)10-11-24(21(27)31)19-8-9-20(23(19)12-13-23)25(24,22(28)32)16-4-6-17(26)7-5-16/h4-9,14,19-20H,3,10-13H2,1-2H3,(H2,27,31)(H2,28,32)/t19-,20+,24+,25-/m1/s1
InChIKeyHAXANCZNZVRYAT-CYMHYUIHSA-N
XLogP3.40
TPSA104.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.44
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,4R)-2-(4-bromophenyl)-3-[2-(1-ethyl-5-methylpyrazol-3-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-2-(4-bromophenyl)-3-[2-(1-ethyl-5-methylpyrazol-3-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The IUPAC name of (1S,2R,3R,4R)-2-(4-bromophenyl)-3-[2-(1-ethyl-5-methylpyrazol-3-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 91409433) is (1S,2R,3R,4R)-2-(4-bromophenyl)-3-[2-(1-ethyl-5-methylpyrazol-3-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.
What is the SMILES notation for (1S,2R,3R,4R)-2-(4-bromophenyl)-3-[2-(1-ethyl-5-methylpyrazol-3-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The canonical SMILES for (1S,2R,3R,4R)-2-(4-bromophenyl)-3-[2-(1-ethyl-5-methylpyrazol-3-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is CCn1nc(CC[C@@]2(C(N)=O)[C@@H]3C=C[C@@H](C34CC4)[C@@]2(C(N)=O)c2ccc(Br)cc2)cc1C.
What is the InChIKey of (1S,2R,3R,4R)-2-(4-bromophenyl)-3-[2-(1-ethyl-5-methylpyrazol-3-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is HAXANCZNZVRYAT-CYMHYUIHSA-N. The full InChI is InChI=1S/C25H29BrN4O2/c1-3-30-15(2)14-18(29-30)10-11-24(21(27)31)19-8-9-20(23(19)12-13-23)25(24,22(28)32)16-4-6-17(26)7-5-16/h4-9,14,19-20H,3,10-13H2,1-2H3,(H2,27,31)(H2,28,32)/t19-,20+,24+,25-/m1/s1.
What are the key properties of (1S,2R,3R,4R)-2-(4-bromophenyl)-3-[2-(1-ethyl-5-methylpyrazol-3-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
(1S,2R,3R,4R)-2-(4-bromophenyl)-3-[2-(1-ethyl-5-methylpyrazol-3-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 497.44 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-2-(4-bromophenyl)-3-[2-(1-ethyl-5-methylpyrazol-3-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 91409433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).