(4-bromophenyl)-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone

C23H24BrN3O2 — CID 50832610

IUPAC(4-bromophenyl)-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
SMILESCc1ccc(COCc2nn(C)c3c2CN(C(=O)c2ccc(Br)cc2)CC3)cc1
InChIInChI=1S/C23H24BrN3O2/c1-16-3-5-17(6-4-16)14-29-15-21-20-13-27(12-11-22(20)26(2)25-21)23(28)18-7-9-19(24)10-8-18/h3-10H,11-15H2,1-2H3
InChIKeyCBGQQCOXCQDMLX-UHFFFAOYSA-N
MW454.37 g/mol
LogP4.41
Rot. Bonds5

About (4-bromophenyl)-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone

(4-bromophenyl)-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone (PubChem CID 50832610) has the molecular formula C23H24BrN3O2 and a molecular weight of 454.37 g/mol. Its IUPAC name is (4-bromophenyl)-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
PubChem CID50832610
Molecular FormulaC23H24BrN3O2
Molecular Weight454.37 g/mol
Exact Mass453.11
IUPAC Name(4-bromophenyl)-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
SMILESCc1ccc(COCc2nn(C)c3c2CN(C(=O)c2ccc(Br)cc2)CC3)cc1
InChIInChI=1S/C23H24BrN3O2/c1-16-3-5-17(6-4-16)14-29-15-21-20-13-27(12-11-22(20)26(2)25-21)23(28)18-7-9-19(24)10-8-18/h3-10H,11-15H2,1-2H3
InChIKeyCBGQQCOXCQDMLX-UHFFFAOYSA-N
XLogP4.41
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone?
The IUPAC name of (4-bromophenyl)-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone (CID 50832610) is (4-bromophenyl)-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone is Cc1ccc(COCc2nn(C)c3c2CN(C(=O)c2ccc(Br)cc2)CC3)cc1.
What is the InChIKey of (4-bromophenyl)-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone?
The InChIKey is CBGQQCOXCQDMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O2/c1-16-3-5-17(6-4-16)14-29-15-21-20-13-27(12-11-22(20)26(2)25-21)23(28)18-7-9-19(24)10-8-18/h3-10H,11-15H2,1-2H3.
What are the key properties of (4-bromophenyl)-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone?
(4-bromophenyl)-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone has a molecular weight of 454.37 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone is sourced from PubChem (CID 50832610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).