4-(4-bromophenyl)-3-(4-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C24H19BrN4O — CID 43856756

IUPAC4-(4-bromophenyl)-3-(4-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc(-c2n[nH]c3c2C(c2ccc(Br)cc2)N(Cc2cccnc2)C3=O)cc1
InChIInChI=1S/C24H19BrN4O/c1-15-4-6-17(7-5-15)21-20-22(28-27-21)24(30)29(14-16-3-2-12-26-13-16)23(20)18-8-10-19(25)11-9-18/h2-13,23H,14H2,1H3,(H,27,28)
InChIKeyVCBLOULUAMPCTN-UHFFFAOYSA-N
MW459.35 g/mol
LogP5.29
Rot. Bonds4

About 4-(4-bromophenyl)-3-(4-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(4-bromophenyl)-3-(4-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43856756) has the molecular formula C24H19BrN4O and a molecular weight of 459.35 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-(4-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-(4-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43856756
Molecular FormulaC24H19BrN4O
Molecular Weight459.35 g/mol
Exact Mass458.07
IUPAC Name4-(4-bromophenyl)-3-(4-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc(-c2n[nH]c3c2C(c2ccc(Br)cc2)N(Cc2cccnc2)C3=O)cc1
InChIInChI=1S/C24H19BrN4O/c1-15-4-6-17(7-5-15)21-20-22(28-27-21)24(30)29(14-16-3-2-12-26-13-16)23(20)18-8-10-19(25)11-9-18/h2-13,23H,14H2,1H3,(H,27,28)
InChIKeyVCBLOULUAMPCTN-UHFFFAOYSA-N
XLogP5.29
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.35
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methylphenyl)-4-phenyl-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856179
4-(4-bromophenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856778
5-benzyl-3,4-bis(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856230
3-(4-chlorophenyl)-4-(4-ethylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857367
4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858790
5-benzyl-4-(4-bromophenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858920
4-(4-bromophenyl)-3-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856769
4-(4-butoxyphenyl)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859109
3-phenyl-4-(4-phenylmethoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856072
3-(4-chlorophenyl)-4-(4-propoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857975
(4S)-4-(4-fluorophenyl)-3-(2-hydroxy-5-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135888267
5-benzyl-3-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856360

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-(4-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(4-bromophenyl)-3-(4-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43856756) is 4-(4-bromophenyl)-3-(4-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(4-bromophenyl)-3-(4-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(4-bromophenyl)-3-(4-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1ccc(-c2n[nH]c3c2C(c2ccc(Br)cc2)N(Cc2cccnc2)C3=O)cc1.
What is the InChIKey of 4-(4-bromophenyl)-3-(4-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is VCBLOULUAMPCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN4O/c1-15-4-6-17(7-5-15)21-20-22(28-27-21)24(30)29(14-16-3-2-12-26-13-16)23(20)18-8-10-19(25)11-9-18/h2-13,23H,14H2,1H3,(H,27,28).
What are the key properties of 4-(4-bromophenyl)-3-(4-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(4-bromophenyl)-3-(4-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 459.35 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-(4-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43856756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).