1-(2-methyl-5-nitrophenyl)-3-(4-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

C19H18N4O2 — CID 3338677

IUPAC1-(2-methyl-5-nitrophenyl)-3-(4-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCc1ccc(-c2nn(-c3cc([N+](=O)[O-])ccc3C)c3c2CCN3)cc1
InChIInChI=1S/C19H18N4O2/c1-12-3-6-14(7-4-12)18-16-9-10-20-19(16)22(21-18)17-11-15(23(24)25)8-5-13(17)2/h3-8,11,20H,9-10H2,1-2H3
InChIKeyCWMHPEGMWNFQQS-UHFFFAOYSA-N
MW334.38 g/mol
LogP4.03
Rot. Bonds3

About 1-(2-methyl-5-nitrophenyl)-3-(4-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

1-(2-methyl-5-nitrophenyl)-3-(4-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 3338677) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 1-(2-methyl-5-nitrophenyl)-3-(4-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name1-(2-methyl-5-nitrophenyl)-3-(4-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID3338677
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name1-(2-methyl-5-nitrophenyl)-3-(4-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCc1ccc(-c2nn(-c3cc([N+](=O)[O-])ccc3C)c3c2CCN3)cc1
InChIInChI=1S/C19H18N4O2/c1-12-3-6-14(7-4-12)18-16-9-10-20-19(16)22(21-18)17-11-15(23(24)25)8-5-13(17)2/h3-8,11,20H,9-10H2,1-2H3
InChIKeyCWMHPEGMWNFQQS-UHFFFAOYSA-N
XLogP4.03
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-methyl-5-nitrophenyl)-3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4685979
3-(3-fluorophenyl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4297143
1-(2-methyl-5-nitrophenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3943702
3-(2,5-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3890647
1-(2,5-dimethylphenyl)-3-phenyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3903411
1-(2-methyl-5-nitrophenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3939473
1-(2-methyl-5-nitrophenyl)-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4595747
1-(2-methyl-5-nitrophenyl)-3-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3890907
1-(2,5-dimethylphenyl)-3-naphthalen-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3890649
3-cyclobutyl-1-(2-methyl-5-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4544796
3-(2,3-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3922729
1-(2,5-dimethylphenyl)-3-thiophen-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4573353

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-nitrophenyl)-3-(4-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 1-(2-methyl-5-nitrophenyl)-3-(4-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 3338677) is 1-(2-methyl-5-nitrophenyl)-3-(4-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 1-(2-methyl-5-nitrophenyl)-3-(4-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 1-(2-methyl-5-nitrophenyl)-3-(4-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is Cc1ccc(-c2nn(-c3cc([N+](=O)[O-])ccc3C)c3c2CCN3)cc1.
What is the InChIKey of 1-(2-methyl-5-nitrophenyl)-3-(4-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is CWMHPEGMWNFQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-12-3-6-14(7-4-12)18-16-9-10-20-19(16)22(21-18)17-11-15(23(24)25)8-5-13(17)2/h3-8,11,20H,9-10H2,1-2H3.
What are the key properties of 1-(2-methyl-5-nitrophenyl)-3-(4-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
1-(2-methyl-5-nitrophenyl)-3-(4-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 334.38 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-nitrophenyl)-3-(4-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 3338677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).