N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-4-carboxamide

C20H20N4O4 — CID 998916

IUPACN-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1cc(C)cc(Oc2cc(NC(=O)c3cn(C)nc3C)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H20N4O4/c1-12-5-13(2)7-17(6-12)28-18-9-15(8-16(10-18)24(26)27)21-20(25)19-11-23(4)22-14(19)3/h5-11H,1-4H3,(H,21,25)
InChIKeyBFIUOWAAWSBUTD-UHFFFAOYSA-N
MW380.40 g/mol
LogP4.30
Rot. Bonds5

About N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-4-carboxamide

N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 998916) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-4-carboxamide
PubChem CID998916
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC NameN-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1cc(C)cc(Oc2cc(NC(=O)c3cn(C)nc3C)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H20N4O4/c1-12-5-13(2)7-17(6-12)28-18-9-15(8-16(10-18)24(26)27)21-20(25)19-11-23(4)22-14(19)3/h5-11H,1-4H3,(H,21,25)
InChIKeyBFIUOWAAWSBUTD-UHFFFAOYSA-N
XLogP4.30
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.30
H-Bond Donors ≤ 51
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

1-methyl-4-nitro-N-(3-nitro-5-phenoxyphenyl)pyrazole-3-carboxamide
CID 3115023
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 4576185
1-ethyl-N-(2-methoxy-4-nitrophenyl)-5-methylpyrazole-4-carboxamide
CID 4343678
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide
CID 12004811
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]butanamide
CID 12004812
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]butanamide
CID 12004813
N-{3-(3,5-dimethylphenoxy)-5-nitrophenyl}-1-ethyl-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 998366
N-{3-(4-chlorophenoxy)-5-nitrophenyl}-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 999322
N-{3-(4-chlorophenoxy)-5-nitrophenyl}-1-ethyl-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 1000465
Methyl 3-[3-amino-5-[(1,3-diphenylpyrazole-4-carbonyl)amino]phenoxy]benzoate
CID 156904374
N-[3-amino-5-[3-(dimethylamino)propoxy]phenyl]-1,3-diphenylpyrazole-4-carboxamide
CID 156904376
N-[3-amino-5-[2-(dimethylamino)ethoxy]phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 156904387

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-4-carboxamide (CID 998916) is N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-4-carboxamide is Cc1cc(C)cc(Oc2cc(NC(=O)c3cn(C)nc3C)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is BFIUOWAAWSBUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-12-5-13(2)7-17(6-12)28-18-9-15(8-16(10-18)24(26)27)21-20(25)19-11-23(4)22-14(19)3/h5-11H,1-4H3,(H,21,25).
What are the key properties of N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-4-carboxamide?
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 380.40 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 998916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).