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

C16H20ClN3 — CID 3887023

IUPAC1-(3-chloro-4-methylphenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESCc1ccc(-n2nc(CC(C)C)c3c2NCC3)cc1Cl
InChIInChI=1S/C16H20ClN3/c1-10(2)8-15-13-6-7-18-16(13)20(19-15)12-5-4-11(3)14(17)9-12/h4-5,9-10,18H,6-8H2,1-3H3
InChIKeyDJNYOADAISXYAD-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.00
Rot. Bonds3

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

1-(3-chloro-4-methylphenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (PubChem CID 3887023) has the molecular formula C16H20ClN3 and a molecular weight of 289.81 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
PubChem CID3887023
Molecular FormulaC16H20ClN3
Molecular Weight289.81 g/mol
Exact Mass289.13
IUPAC Name1-(3-chloro-4-methylphenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESCc1ccc(-n2nc(CC(C)C)c3c2NCC3)cc1Cl
InChIInChI=1S/C16H20ClN3/c1-10(2)8-15-13-6-7-18-16(13)20(19-15)12-5-4-11(3)14(17)9-12/h4-5,9-10,18H,6-8H2,1-3H3
InChIKeyDJNYOADAISXYAD-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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Related Compounds

1-(4-methylphenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4040454
1-(3-chloro-4-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5104722
1-(5-chloro-2-methylphenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3405969
3-(4-bromophenyl)-1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3457758
1-(3-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3608135
1-(3-chloro-4-methylphenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5008999
1-(2-methyl-5-nitrophenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3939473
1-(3-chloro-4-methylphenyl)-3-(furan-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4533196
1-(2,3-dichlorophenyl)-3-(2-methylpropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5141563
3-(1-benzylpiperidin-4-yl)-1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3907025
1-(3,4-dichlorophenyl)-3-(2-ethoxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4262887
1-(3,4-dichlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4240137

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (CID 3887023) is 1-(3-chloro-4-methylphenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is Cc1ccc(-n2nc(CC(C)C)c3c2NCC3)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The InChIKey is DJNYOADAISXYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3/c1-10(2)8-15-13-6-7-18-16(13)20(19-15)12-5-4-11(3)14(17)9-12/h4-5,9-10,18H,6-8H2,1-3H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
1-(3-chloro-4-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-(3-chloro-4-methylphenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is sourced from PubChem (CID 3887023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).