(4-chloro-2-methylphenyl)-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone

C20H17ClFN3O — CID 56753966

IUPAC(4-chloro-2-methylphenyl)-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
SMILESCc1cc(Cl)ccc1C(=O)N1Cc2cnn(Cc3ccc(F)cc3)c2C1
InChIInChI=1S/C20H17ClFN3O/c1-13-8-16(21)4-7-18(13)20(26)24-11-15-9-23-25(19(15)12-24)10-14-2-5-17(22)6-3-14/h2-9H,10-12H2,1H3
InChIKeyDCAGUDFUTIKMKS-UHFFFAOYSA-N
MW369.83 g/mol
LogP4.19
Rot. Bonds3

About (4-chloro-2-methylphenyl)-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone

(4-chloro-2-methylphenyl)-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone (PubChem CID 56753966) has the molecular formula C20H17ClFN3O and a molecular weight of 369.83 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl)-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl)-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
PubChem CID56753966
Molecular FormulaC20H17ClFN3O
Molecular Weight369.83 g/mol
Exact Mass369.10
IUPAC Name(4-chloro-2-methylphenyl)-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
SMILESCc1cc(Cl)ccc1C(=O)N1Cc2cnn(Cc3ccc(F)cc3)c2C1
InChIInChI=1S/C20H17ClFN3O/c1-13-8-16(21)4-7-18(13)20(26)24-11-15-9-23-25(19(15)12-24)10-14-2-5-17(22)6-3-14/h2-9H,10-12H2,1H3
InChIKeyDCAGUDFUTIKMKS-UHFFFAOYSA-N
XLogP4.19
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl)-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone?
The IUPAC name of (4-chloro-2-methylphenyl)-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone (CID 56753966) is (4-chloro-2-methylphenyl)-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone.
What is the SMILES notation for (4-chloro-2-methylphenyl)-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone?
The canonical SMILES for (4-chloro-2-methylphenyl)-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone is Cc1cc(Cl)ccc1C(=O)N1Cc2cnn(Cc3ccc(F)cc3)c2C1.
What is the InChIKey of (4-chloro-2-methylphenyl)-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone?
The InChIKey is DCAGUDFUTIKMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O/c1-13-8-16(21)4-7-18(13)20(26)24-11-15-9-23-25(19(15)12-24)10-14-2-5-17(22)6-3-14/h2-9H,10-12H2,1H3.
What are the key properties of (4-chloro-2-methylphenyl)-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone?
(4-chloro-2-methylphenyl)-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone has a molecular weight of 369.83 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl)-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone is sourced from PubChem (CID 56753966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).