N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide

C22H23N7O4 — CID 19442745

IUPACN-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
SMILESCc1cccc(Cn2nc(C)c(NC(=O)c3noc(C)c3Cn3ccc([N+](=O)[O-])n3)c2C)c1
InChIInChI=1S/C22H23N7O4/c1-13-6-5-7-17(10-13)11-28-15(3)20(14(2)24-28)23-22(30)21-18(16(4)33-26-21)12-27-9-8-19(25-27)29(31)32/h5-10H,11-12H2,1-4H3,(H,23,30)
InChIKeyQUPMWVJVDNZSKF-UHFFFAOYSA-N
MW449.47 g/mol
LogP3.56
Rot. Bonds7

About N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide

N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide (PubChem CID 19442745) has the molecular formula C22H23N7O4 and a molecular weight of 449.47 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
PubChem CID19442745
Molecular FormulaC22H23N7O4
Molecular Weight449.47 g/mol
Exact Mass449.18
IUPAC NameN-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
SMILESCc1cccc(Cn2nc(C)c(NC(=O)c3noc(C)c3Cn3ccc([N+](=O)[O-])n3)c2C)c1
InChIInChI=1S/C22H23N7O4/c1-13-6-5-7-17(10-13)11-28-15(3)20(14(2)24-28)23-22(30)21-18(16(4)33-26-21)12-27-9-8-19(25-27)29(31)32/h5-10H,11-12H2,1-4H3,(H,23,30)
InChIKeyQUPMWVJVDNZSKF-UHFFFAOYSA-N
XLogP3.56
TPSA133.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442744
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19346553
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3,5-dinitrobenzamide
CID 19338645
5-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442653
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19404246
5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 19442712
N-(4-bromo-2-fluorophenyl)-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442672
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442760
N-(2,6-dimethylphenyl)-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442512
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442683
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19488198
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19338603

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide (CID 19442745) is N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide is Cc1cccc(Cn2nc(C)c(NC(=O)c3noc(C)c3Cn3ccc([N+](=O)[O-])n3)c2C)c1.
What is the InChIKey of N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is QUPMWVJVDNZSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O4/c1-13-6-5-7-17(10-13)11-28-15(3)20(14(2)24-28)23-22(30)21-18(16(4)33-26-21)12-27-9-8-19(25-27)29(31)32/h5-10H,11-12H2,1-4H3,(H,23,30).
What are the key properties of N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 449.47 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19442745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).