(4-bromo-3-methoxyphenyl)-(3-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1-yl)methanone

C23H22BrN3O3 — CID 67463639

IUPAC(4-bromo-3-methoxyphenyl)-(3-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1-yl)methanone
SMILESCOc1cc(C(=O)n2nc(C)c3c2-c2ccccc2OC32CCNCC2)ccc1Br
InChIInChI=1S/C23H22BrN3O3/c1-14-20-21(27(26-14)22(28)15-7-8-17(24)19(13-15)29-2)16-5-3-4-6-18(16)30-23(20)9-11-25-12-10-23/h3-8,13,25H,9-12H2,1-2H3
InChIKeyYDFLUBSHDAOQBH-UHFFFAOYSA-N
MW468.35 g/mol
LogP4.29
Rot. Bonds2

About (4-bromo-3-methoxyphenyl)-(3-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1-yl)methanone

(4-bromo-3-methoxyphenyl)-(3-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1-yl)methanone (PubChem CID 67463639) has the molecular formula C23H22BrN3O3 and a molecular weight of 468.35 g/mol. Its IUPAC name is (4-bromo-3-methoxyphenyl)-(3-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-3-methoxyphenyl)-(3-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1-yl)methanone
PubChem CID67463639
Molecular FormulaC23H22BrN3O3
Molecular Weight468.35 g/mol
Exact Mass467.08
IUPAC Name(4-bromo-3-methoxyphenyl)-(3-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1-yl)methanone
SMILESCOc1cc(C(=O)n2nc(C)c3c2-c2ccccc2OC32CCNCC2)ccc1Br
InChIInChI=1S/C23H22BrN3O3/c1-14-20-21(27(26-14)22(28)15-7-8-17(24)19(13-15)29-2)16-5-3-4-6-18(16)30-23(20)9-11-25-12-10-23/h3-8,13,25H,9-12H2,1-2H3
InChIKeyYDFLUBSHDAOQBH-UHFFFAOYSA-N
XLogP4.29
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.35
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methoxyphenyl)-(3-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1-yl)methanone?
The IUPAC name of (4-bromo-3-methoxyphenyl)-(3-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1-yl)methanone (CID 67463639) is (4-bromo-3-methoxyphenyl)-(3-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1-yl)methanone.
What is the SMILES notation for (4-bromo-3-methoxyphenyl)-(3-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1-yl)methanone?
The canonical SMILES for (4-bromo-3-methoxyphenyl)-(3-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1-yl)methanone is COc1cc(C(=O)n2nc(C)c3c2-c2ccccc2OC32CCNCC2)ccc1Br.
What is the InChIKey of (4-bromo-3-methoxyphenyl)-(3-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1-yl)methanone?
The InChIKey is YDFLUBSHDAOQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O3/c1-14-20-21(27(26-14)22(28)15-7-8-17(24)19(13-15)29-2)16-5-3-4-6-18(16)30-23(20)9-11-25-12-10-23/h3-8,13,25H,9-12H2,1-2H3.
What are the key properties of (4-bromo-3-methoxyphenyl)-(3-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1-yl)methanone?
(4-bromo-3-methoxyphenyl)-(3-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1-yl)methanone has a molecular weight of 468.35 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methoxyphenyl)-(3-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1-yl)methanone is sourced from PubChem (CID 67463639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).