(4-bromo-3-methylphenyl)-(9-methylspiro[2H-chromeno[4,3-c]pyrazole-4,4'-piperidine]-3-yl)methanone

C23H22BrN3O2 — CID 123870347

IUPAC(4-bromo-3-methylphenyl)-(9-methylspiro[2H-chromeno[4,3-c]pyrazole-4,4'-piperidine]-3-yl)methanone
SMILESCc1cc(C(=O)c2[nH]nc3c2C2(CCNCC2)Oc2cccc(C)c2-3)ccc1Br
InChIInChI=1S/C23H22BrN3O2/c1-13-4-3-5-17-18(13)20-19(23(29-17)8-10-25-11-9-23)21(27-26-20)22(28)15-6-7-16(24)14(2)12-15/h3-7,12,25H,8-11H2,1-2H3,(H,26,27)
InChIKeyYAQURTOBOCQJGB-UHFFFAOYSA-N
MW452.35 g/mol
LogP4.66
Rot. Bonds2

About (4-bromo-3-methylphenyl)-(9-methylspiro[2H-chromeno[4,3-c]pyrazole-4,4'-piperidine]-3-yl)methanone

(4-bromo-3-methylphenyl)-(9-methylspiro[2H-chromeno[4,3-c]pyrazole-4,4'-piperidine]-3-yl)methanone (PubChem CID 123870347) has the molecular formula C23H22BrN3O2 and a molecular weight of 452.35 g/mol. Its IUPAC name is (4-bromo-3-methylphenyl)-(9-methylspiro[2H-chromeno[4,3-c]pyrazole-4,4'-piperidine]-3-yl)methanone.

Molecular Properties

Compound Name(4-bromo-3-methylphenyl)-(9-methylspiro[2H-chromeno[4,3-c]pyrazole-4,4'-piperidine]-3-yl)methanone
PubChem CID123870347
Molecular FormulaC23H22BrN3O2
Molecular Weight452.35 g/mol
Exact Mass451.09
IUPAC Name(4-bromo-3-methylphenyl)-(9-methylspiro[2H-chromeno[4,3-c]pyrazole-4,4'-piperidine]-3-yl)methanone
SMILESCc1cc(C(=O)c2[nH]nc3c2C2(CCNCC2)Oc2cccc(C)c2-3)ccc1Br
InChIInChI=1S/C23H22BrN3O2/c1-13-4-3-5-17-18(13)20-19(23(29-17)8-10-25-11-9-23)21(27-26-20)22(28)15-6-7-16(24)14(2)12-15/h3-7,12,25H,8-11H2,1-2H3,(H,26,27)
InChIKeyYAQURTOBOCQJGB-UHFFFAOYSA-N
XLogP4.66
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.35
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methylphenyl)-(9-methylspiro[2H-chromeno[4,3-c]pyrazole-4,4'-piperidine]-3-yl)methanone?
The IUPAC name of (4-bromo-3-methylphenyl)-(9-methylspiro[2H-chromeno[4,3-c]pyrazole-4,4'-piperidine]-3-yl)methanone (CID 123870347) is (4-bromo-3-methylphenyl)-(9-methylspiro[2H-chromeno[4,3-c]pyrazole-4,4'-piperidine]-3-yl)methanone.
What is the SMILES notation for (4-bromo-3-methylphenyl)-(9-methylspiro[2H-chromeno[4,3-c]pyrazole-4,4'-piperidine]-3-yl)methanone?
The canonical SMILES for (4-bromo-3-methylphenyl)-(9-methylspiro[2H-chromeno[4,3-c]pyrazole-4,4'-piperidine]-3-yl)methanone is Cc1cc(C(=O)c2[nH]nc3c2C2(CCNCC2)Oc2cccc(C)c2-3)ccc1Br.
What is the InChIKey of (4-bromo-3-methylphenyl)-(9-methylspiro[2H-chromeno[4,3-c]pyrazole-4,4'-piperidine]-3-yl)methanone?
The InChIKey is YAQURTOBOCQJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O2/c1-13-4-3-5-17-18(13)20-19(23(29-17)8-10-25-11-9-23)21(27-26-20)22(28)15-6-7-16(24)14(2)12-15/h3-7,12,25H,8-11H2,1-2H3,(H,26,27).
What are the key properties of (4-bromo-3-methylphenyl)-(9-methylspiro[2H-chromeno[4,3-c]pyrazole-4,4'-piperidine]-3-yl)methanone?
(4-bromo-3-methylphenyl)-(9-methylspiro[2H-chromeno[4,3-c]pyrazole-4,4'-piperidine]-3-yl)methanone has a molecular weight of 452.35 g/mol, XLogP of 4.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methylphenyl)-(9-methylspiro[2H-chromeno[4,3-c]pyrazole-4,4'-piperidine]-3-yl)methanone is sourced from PubChem (CID 123870347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).