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

C22H21N5O2 — CID 19586823

IUPAC4-methyl-3,5-bis(3-methylphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole
SMILESCc1cccc(-c2nn(Cn3ccc([N+](=O)[O-])n3)c(-c3cccc(C)c3)c2C)c1
InChIInChI=1S/C22H21N5O2/c1-15-6-4-8-18(12-15)21-17(3)22(19-9-5-7-16(2)13-19)26(24-21)14-25-11-10-20(23-25)27(28)29/h4-13H,14H2,1-3H3
InChIKeyPDQUXQACWOEBPG-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.75
Rot. Bonds5

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

4-methyl-3,5-bis(3-methylphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole (PubChem CID 19586823) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-methyl-3,5-bis(3-methylphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole.

Molecular Properties

Compound Name4-methyl-3,5-bis(3-methylphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole
PubChem CID19586823
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name4-methyl-3,5-bis(3-methylphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole
SMILESCc1cccc(-c2nn(Cn3ccc([N+](=O)[O-])n3)c(-c3cccc(C)c3)c2C)c1
InChIInChI=1S/C22H21N5O2/c1-15-6-4-8-18(12-15)21-17(3)22(19-9-5-7-16(2)13-19)26(24-21)14-25-11-10-20(23-25)27(28)29/h4-13H,14H2,1-3H3
InChIKeyPDQUXQACWOEBPG-UHFFFAOYSA-N
XLogP4.75
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.75
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 4-methyl-3,5-bis(3-methylphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole?
The IUPAC name of 4-methyl-3,5-bis(3-methylphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole (CID 19586823) is 4-methyl-3,5-bis(3-methylphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole.
What is the SMILES notation for 4-methyl-3,5-bis(3-methylphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole?
The canonical SMILES for 4-methyl-3,5-bis(3-methylphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole is Cc1cccc(-c2nn(Cn3ccc([N+](=O)[O-])n3)c(-c3cccc(C)c3)c2C)c1.
What is the InChIKey of 4-methyl-3,5-bis(3-methylphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole?
The InChIKey is PDQUXQACWOEBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-15-6-4-8-18(12-15)21-17(3)22(19-9-5-7-16(2)13-19)26(24-21)14-25-11-10-20(23-25)27(28)29/h4-13H,14H2,1-3H3.
What are the key properties of 4-methyl-3,5-bis(3-methylphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole?
4-methyl-3,5-bis(3-methylphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole has a molecular weight of 387.44 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3,5-bis(3-methylphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole is sourced from PubChem (CID 19586823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).