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

C24H19ClN4O2 — CID 43858800

IUPAC4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(-c2n[nH]c3c2C(c2ccc(Cl)cc2)N(Cc2ccncc2)C3=O)cc1
InChIInChI=1S/C24H19ClN4O2/c1-31-19-8-4-16(5-9-19)21-20-22(28-27-21)24(30)29(14-15-10-12-26-13-11-15)23(20)17-2-6-18(25)7-3-17/h2-13,23H,14H2,1H3,(H,27,28)
InChIKeyMKHWUNYHNYMOQD-UHFFFAOYSA-N
MW430.90 g/mol
LogP4.88
Rot. Bonds5

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

4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43858800) has the molecular formula C24H19ClN4O2 and a molecular weight of 430.90 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43858800
Molecular FormulaC24H19ClN4O2
Molecular Weight430.90 g/mol
Exact Mass430.12
IUPAC Name4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(-c2n[nH]c3c2C(c2ccc(Cl)cc2)N(Cc2ccncc2)C3=O)cc1
InChIInChI=1S/C24H19ClN4O2/c1-31-19-8-4-16(5-9-19)21-20-22(28-27-21)24(30)29(14-15-10-12-26-13-11-15)23(20)17-2-6-18(25)7-3-17/h2-13,23H,14H2,1H3,(H,27,28)
InChIKeyMKHWUNYHNYMOQD-UHFFFAOYSA-N
XLogP4.88
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.90
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43858800) is 4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(-c2n[nH]c3c2C(c2ccc(Cl)cc2)N(Cc2ccncc2)C3=O)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is MKHWUNYHNYMOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O2/c1-31-19-8-4-16(5-9-19)21-20-22(28-27-21)24(30)29(14-15-10-12-26-13-11-15)23(20)17-2-6-18(25)7-3-17/h2-13,23H,14H2,1H3,(H,27,28).
What are the key properties of 4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 430.90 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43858800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).