(4-methylphenyl)-[4-(5-nitrothiophen-2-yl)-1-phenylpyrazol-3-yl]methanone

C21H15N3O3S — CID 135065107

IUPAC(4-methylphenyl)-[4-(5-nitrothiophen-2-yl)-1-phenylpyrazol-3-yl]methanone
SMILESCc1ccc(C(=O)c2nn(-c3ccccc3)cc2-c2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C21H15N3O3S/c1-14-7-9-15(10-8-14)21(25)20-17(18-11-12-19(28-18)24(26)27)13-23(22-20)16-5-3-2-4-6-16/h2-13H,1H3
InChIKeyNRTSOZHHOGCXPL-UHFFFAOYSA-N
MW389.44 g/mol
LogP5.05
Rot. Bonds5

About (4-methylphenyl)-[4-(5-nitrothiophen-2-yl)-1-phenylpyrazol-3-yl]methanone

(4-methylphenyl)-[4-(5-nitrothiophen-2-yl)-1-phenylpyrazol-3-yl]methanone (PubChem CID 135065107) has the molecular formula C21H15N3O3S and a molecular weight of 389.44 g/mol. Its IUPAC name is (4-methylphenyl)-[4-(5-nitrothiophen-2-yl)-1-phenylpyrazol-3-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[4-(5-nitrothiophen-2-yl)-1-phenylpyrazol-3-yl]methanone
PubChem CID135065107
Molecular FormulaC21H15N3O3S
Molecular Weight389.44 g/mol
Exact Mass389.08
IUPAC Name(4-methylphenyl)-[4-(5-nitrothiophen-2-yl)-1-phenylpyrazol-3-yl]methanone
SMILESCc1ccc(C(=O)c2nn(-c3ccccc3)cc2-c2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C21H15N3O3S/c1-14-7-9-15(10-8-14)21(25)20-17(18-11-12-19(28-18)24(26)27)13-23(22-20)16-5-3-2-4-6-16/h2-13H,1H3
InChIKeyNRTSOZHHOGCXPL-UHFFFAOYSA-N
XLogP5.05
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.44
LogP ≤ 55.05
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-methylphenyl)-[4-(5-nitrothiophen-2-yl)-1-phenylpyrazol-3-yl]methanone?
The IUPAC name of (4-methylphenyl)-[4-(5-nitrothiophen-2-yl)-1-phenylpyrazol-3-yl]methanone (CID 135065107) is (4-methylphenyl)-[4-(5-nitrothiophen-2-yl)-1-phenylpyrazol-3-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[4-(5-nitrothiophen-2-yl)-1-phenylpyrazol-3-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[4-(5-nitrothiophen-2-yl)-1-phenylpyrazol-3-yl]methanone is Cc1ccc(C(=O)c2nn(-c3ccccc3)cc2-c2ccc([N+](=O)[O-])s2)cc1.
What is the InChIKey of (4-methylphenyl)-[4-(5-nitrothiophen-2-yl)-1-phenylpyrazol-3-yl]methanone?
The InChIKey is NRTSOZHHOGCXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3S/c1-14-7-9-15(10-8-14)21(25)20-17(18-11-12-19(28-18)24(26)27)13-23(22-20)16-5-3-2-4-6-16/h2-13H,1H3.
What are the key properties of (4-methylphenyl)-[4-(5-nitrothiophen-2-yl)-1-phenylpyrazol-3-yl]methanone?
(4-methylphenyl)-[4-(5-nitrothiophen-2-yl)-1-phenylpyrazol-3-yl]methanone has a molecular weight of 389.44 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[4-(5-nitrothiophen-2-yl)-1-phenylpyrazol-3-yl]methanone is sourced from PubChem (CID 135065107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).