3,5-bis(3,4-dimethylphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole

C23H23N5O2 — CID 17025540

IUPAC3,5-bis(3,4-dimethylphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole
SMILESCc1ccc(-c2cc(-c3ccc(C)c(C)c3)n(Cn3ccc([N+](=O)[O-])n3)n2)cc1C
InChIInChI=1S/C23H23N5O2/c1-15-5-7-19(11-17(15)3)21-13-22(20-8-6-16(2)18(4)12-20)27(24-21)14-26-10-9-23(25-26)28(29)30/h5-13H,14H2,1-4H3
InChIKeyOLYCVOFNSHQNPC-UHFFFAOYSA-N
MW401.47 g/mol
LogP5.06
Rot. Bonds5

About 3,5-bis(3,4-dimethylphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole

3,5-bis(3,4-dimethylphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole (PubChem CID 17025540) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 3,5-bis(3,4-dimethylphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole.

Molecular Properties

Compound Name3,5-bis(3,4-dimethylphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole
PubChem CID17025540
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name3,5-bis(3,4-dimethylphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole
SMILESCc1ccc(-c2cc(-c3ccc(C)c(C)c3)n(Cn3ccc([N+](=O)[O-])n3)n2)cc1C
InChIInChI=1S/C23H23N5O2/c1-15-5-7-19(11-17(15)3)21-13-22(20-8-6-16(2)18(4)12-20)27(24-21)14-26-10-9-23(25-26)28(29)30/h5-13H,14H2,1-4H3
InChIKeyOLYCVOFNSHQNPC-UHFFFAOYSA-N
XLogP5.06
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.47
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3,4-dimethylphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole?
The IUPAC name of 3,5-bis(3,4-dimethylphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole (CID 17025540) is 3,5-bis(3,4-dimethylphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole.
What is the SMILES notation for 3,5-bis(3,4-dimethylphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole?
The canonical SMILES for 3,5-bis(3,4-dimethylphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole is Cc1ccc(-c2cc(-c3ccc(C)c(C)c3)n(Cn3ccc([N+](=O)[O-])n3)n2)cc1C.
What is the InChIKey of 3,5-bis(3,4-dimethylphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole?
The InChIKey is OLYCVOFNSHQNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-15-5-7-19(11-17(15)3)21-13-22(20-8-6-16(2)18(4)12-20)27(24-21)14-26-10-9-23(25-26)28(29)30/h5-13H,14H2,1-4H3.
What are the key properties of 3,5-bis(3,4-dimethylphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole?
3,5-bis(3,4-dimethylphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole has a molecular weight of 401.47 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(3,4-dimethylphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole is sourced from PubChem (CID 17025540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).