1-(5-chloro-2-methylphenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole

C16H20ClN3 — CID 3405969

IUPAC1-(5-chloro-2-methylphenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESCc1ccc(Cl)cc1-n1nc(CC(C)C)c2c1NCC2
InChIInChI=1S/C16H20ClN3/c1-10(2)8-14-13-6-7-18-16(13)20(19-14)15-9-12(17)5-4-11(15)3/h4-5,9-10,18H,6-8H2,1-3H3
InChIKeyFHGQBVGHQMMDDI-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.00
Rot. Bonds3

About 1-(5-chloro-2-methylphenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole

1-(5-chloro-2-methylphenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (PubChem CID 3405969) has the molecular formula C16H20ClN3 and a molecular weight of 289.81 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
PubChem CID3405969
Molecular FormulaC16H20ClN3
Molecular Weight289.81 g/mol
Exact Mass289.13
IUPAC Name1-(5-chloro-2-methylphenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESCc1ccc(Cl)cc1-n1nc(CC(C)C)c2c1NCC2
InChIInChI=1S/C16H20ClN3/c1-10(2)8-14-13-6-7-18-16(13)20(19-14)15-9-12(17)5-4-11(15)3/h4-5,9-10,18H,6-8H2,1-3H3
InChIKeyFHGQBVGHQMMDDI-UHFFFAOYSA-N
XLogP4.00
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.00
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-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (CID 3405969) is 1-(5-chloro-2-methylphenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is Cc1ccc(Cl)cc1-n1nc(CC(C)C)c2c1NCC2.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The InChIKey is FHGQBVGHQMMDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3/c1-10(2)8-14-13-6-7-18-16(13)20(19-14)15-9-12(17)5-4-11(15)3/h4-5,9-10,18H,6-8H2,1-3H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
1-(5-chloro-2-methylphenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole has a molecular weight of 289.81 g/mol, XLogP of 4.00, 3 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-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is sourced from PubChem (CID 3405969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).