1-(5-chloro-2-methylphenyl)-3-naphthalen-1-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

C22H18ClN3 — CID 4516281

IUPAC1-(5-chloro-2-methylphenyl)-3-naphthalen-1-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCc1ccc(Cl)cc1-n1nc(-c2cccc3ccccc23)c2c1NCC2
InChIInChI=1S/C22H18ClN3/c1-14-9-10-16(23)13-20(14)26-22-19(11-12-24-22)21(25-26)18-8-4-6-15-5-2-3-7-17(15)18/h2-10,13,24H,11-12H2,1H3
InChIKeyRNMSSJOTOKPJDB-UHFFFAOYSA-N
MW359.86 g/mol
LogP5.62
Rot. Bonds2

About 1-(5-chloro-2-methylphenyl)-3-naphthalen-1-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

1-(5-chloro-2-methylphenyl)-3-naphthalen-1-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 4516281) has the molecular formula C22H18ClN3 and a molecular weight of 359.86 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-naphthalen-1-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-3-naphthalen-1-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID4516281
Molecular FormulaC22H18ClN3
Molecular Weight359.86 g/mol
Exact Mass359.12
IUPAC Name1-(5-chloro-2-methylphenyl)-3-naphthalen-1-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCc1ccc(Cl)cc1-n1nc(-c2cccc3ccccc23)c2c1NCC2
InChIInChI=1S/C22H18ClN3/c1-14-9-10-16(23)13-20(14)26-22-19(11-12-24-22)21(25-26)18-8-4-6-15-5-2-3-7-17(15)18/h2-10,13,24H,11-12H2,1H3
InChIKeyRNMSSJOTOKPJDB-UHFFFAOYSA-N
XLogP5.62
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.86
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-3-naphthalen-1-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-3-naphthalen-1-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 4516281) is 1-(5-chloro-2-methylphenyl)-3-naphthalen-1-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-3-naphthalen-1-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-3-naphthalen-1-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is Cc1ccc(Cl)cc1-n1nc(-c2cccc3ccccc23)c2c1NCC2.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-naphthalen-1-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is RNMSSJOTOKPJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3/c1-14-9-10-16(23)13-20(14)26-22-19(11-12-24-22)21(25-26)18-8-4-6-15-5-2-3-7-17(15)18/h2-10,13,24H,11-12H2,1H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-3-naphthalen-1-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
1-(5-chloro-2-methylphenyl)-3-naphthalen-1-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 359.86 g/mol, XLogP of 5.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-3-naphthalen-1-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 4516281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).