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

C16H20ClN3 — CID 4038533

IUPAC3-butyl-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESCCCCc1nn(-c2cccc(Cl)c2C)c2c1CCN2
InChIInChI=1S/C16H20ClN3/c1-3-4-7-14-12-9-10-18-16(12)20(19-14)15-8-5-6-13(17)11(15)2/h5-6,8,18H,3-4,7,9-10H2,1-2H3
InChIKeyAMOGMCXTCLQLMX-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.14
Rot. Bonds4

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

3-butyl-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (PubChem CID 4038533) has the molecular formula C16H20ClN3 and a molecular weight of 289.81 g/mol. Its IUPAC name is 3-butyl-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.

Molecular Properties

Compound Name3-butyl-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
PubChem CID4038533
Molecular FormulaC16H20ClN3
Molecular Weight289.81 g/mol
Exact Mass289.13
IUPAC Name3-butyl-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESCCCCc1nn(-c2cccc(Cl)c2C)c2c1CCN2
InChIInChI=1S/C16H20ClN3/c1-3-4-7-14-12-9-10-18-16(12)20(19-14)15-8-5-6-13(17)11(15)2/h5-6,8,18H,3-4,7,9-10H2,1-2H3
InChIKeyAMOGMCXTCLQLMX-UHFFFAOYSA-N
XLogP4.14
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dimethylphenyl)-3-propyl-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4675692
3-butyl-1-(2-ethoxyphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3663559
1-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3624418
1-(3-chloro-2-methylphenyl)-3-cyclohexyl-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3943504
3-butyl-1-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5018140
3-(2-bromophenyl)-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3427853
1-(2-chlorophenyl)-3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5030723
1-(4-chloro-2-methylphenyl)-3-propyl-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3912862
1-(2,3-dichlorophenyl)-3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3530084
3-benzyl-1-(2-chlorophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3934438
3-(1-benzylpiperidin-4-yl)-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4268494
1-(3-chloro-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5022048

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The IUPAC name of 3-butyl-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (CID 4038533) is 3-butyl-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.
What is the SMILES notation for 3-butyl-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The canonical SMILES for 3-butyl-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is CCCCc1nn(-c2cccc(Cl)c2C)c2c1CCN2.
What is the InChIKey of 3-butyl-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The InChIKey is AMOGMCXTCLQLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3/c1-3-4-7-14-12-9-10-18-16(12)20(19-14)15-8-5-6-13(17)11(15)2/h5-6,8,18H,3-4,7,9-10H2,1-2H3.
What are the key properties of 3-butyl-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
3-butyl-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole has a molecular weight of 289.81 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is sourced from PubChem (CID 4038533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).