N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide

C17H18N6O3 — CID 19338603

IUPACN-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
SMILESCc1cccc(Cn2nc(C)c(NC(=O)c3[nH]ncc3[N+](=O)[O-])c2C)c1
InChIInChI=1S/C17H18N6O3/c1-10-5-4-6-13(7-10)9-22-12(3)15(11(2)21-22)19-17(24)16-14(23(25)26)8-18-20-16/h4-8H,9H2,1-3H3,(H,18,20)(H,19,24)
InChIKeyJCDYWFXFPMYMGN-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.74
Rot. Bonds5

About N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide

N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide (PubChem CID 19338603) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
PubChem CID19338603
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC NameN-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
SMILESCc1cccc(Cn2nc(C)c(NC(=O)c3[nH]ncc3[N+](=O)[O-])c2C)c1
InChIInChI=1S/C17H18N6O3/c1-10-5-4-6-13(7-10)9-22-12(3)15(11(2)21-22)19-17(24)16-14(23(25)26)8-18-20-16/h4-8H,9H2,1-3H3,(H,18,20)(H,19,24)
InChIKeyJCDYWFXFPMYMGN-UHFFFAOYSA-N
XLogP2.74
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.74
H-Bond Donors ≤ 52
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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Related Compounds

N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19404118
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3,5-dinitrobenzamide
CID 19338645
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]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19346627
N-(1-benzyl-5-methylpyrazol-3-yl)-4-nitro-1H-pyrazole-5-carboxamide
CID 19337412
2-chloro-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]acetamide
CID 19346727
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19409678
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
N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitro-1H-pyrazole-5-carboxamide
CID 19479748
4-chloro-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrazole-5-carboxamide
CID 19479198
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19335845
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
CID 19408481

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide (CID 19338603) is N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide is Cc1cccc(Cn2nc(C)c(NC(=O)c3[nH]ncc3[N+](=O)[O-])c2C)c1.
What is the InChIKey of N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide?
The InChIKey is JCDYWFXFPMYMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3/c1-10-5-4-6-13(7-10)9-22-12(3)15(11(2)21-22)19-17(24)16-14(23(25)26)8-18-20-16/h4-8H,9H2,1-3H3,(H,18,20)(H,19,24).
What are the key properties of N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide?
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide has a molecular weight of 354.37 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19338603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).