2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide

C20H20N4O4 — CID 19475620

IUPAC2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
SMILESCc1cc(C)c(C)c(Oc2cc(NC(=O)c3ccnn3C)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H20N4O4/c1-12-7-13(2)14(3)19(8-12)28-17-10-15(9-16(11-17)24(26)27)22-20(25)18-5-6-21-23(18)4/h5-11H,1-4H3,(H,22,25)
InChIKeyCQKQYXILGOKWQW-UHFFFAOYSA-N
MW380.40 g/mol
LogP4.30
Rot. Bonds5

About 2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide

2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide (PubChem CID 19475620) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
PubChem CID19475620
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
SMILESCc1cc(C)c(C)c(Oc2cc(NC(=O)c3ccnn3C)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H20N4O4/c1-12-7-13(2)14(3)19(8-12)28-17-10-15(9-16(11-17)24(26)27)22-20(25)18-5-6-21-23(18)4/h5-11H,1-4H3,(H,22,25)
InChIKeyCQKQYXILGOKWQW-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

3-[5-[[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19490135
1,5-dimethyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
CID 19279666
4-chloro-1-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
CID 19263664
4-bromo-1,3-dimethyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-5-carboxamide
CID 19480432
4-bromo-1,5-dimethyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
CID 19266210
3-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19555529
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-methylpyrazole-3-carboxamide
CID 19475634
1-ethyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
CID 19262248
2-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19528832
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1,5-dimethylpyrazole-4-carboxamide
CID 19474042
5-[(2-methylphenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]furan-2-carboxamide
CID 19455063
2,5-dimethyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19481322

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide (CID 19475620) is 2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide is Cc1cc(C)c(C)c(Oc2cc(NC(=O)c3ccnn3C)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide?
The InChIKey is CQKQYXILGOKWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-12-7-13(2)14(3)19(8-12)28-17-10-15(9-16(11-17)24(26)27)22-20(25)18-5-6-21-23(18)4/h5-11H,1-4H3,(H,22,25).
What are the key properties of 2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide?
2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-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 2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19475620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).