2,5-dimethyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide

C19H18N4O4 — CID 19481322

IUPAC2,5-dimethyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cc(Oc3ccccc3C)cc([N+](=O)[O-])c2)n(C)n1
InChIInChI=1S/C19H18N4O4/c1-12-6-4-5-7-18(12)27-16-10-14(9-15(11-16)23(25)26)20-19(24)17-8-13(2)21-22(17)3/h4-11H,1-3H3,(H,20,24)
InChIKeyZTFSPALHVITLOC-UHFFFAOYSA-N
MW366.38 g/mol
LogP3.99
Rot. Bonds5

About 2,5-dimethyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide

2,5-dimethyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide (PubChem CID 19481322) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is 2,5-dimethyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
PubChem CID19481322
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name2,5-dimethyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cc(Oc3ccccc3C)cc([N+](=O)[O-])c2)n(C)n1
InChIInChI=1S/C19H18N4O4/c1-12-6-4-5-7-18(12)27-16-10-14(9-15(11-16)23(25)26)20-19(24)17-8-13(2)21-22(17)3/h4-11H,1-3H3,(H,20,24)
InChIKeyZTFSPALHVITLOC-UHFFFAOYSA-N
XLogP3.99
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.99
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-[[3-(2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazole-3-carboxylic acid
CID 19498633
4-chloro-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481619
4-bromo-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481033
2,5-dimethyl-N-(3-nitrophenyl)pyrazole-3-carboxamide
CID 16953136
3-(5-methyl-3-nitropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide
CID 19541820
N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(5-methylpyrazol-1-yl)propanamide
CID 19569914
N-[3-(2-methylphenoxy)-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19479609
3-(4-chlorophenyl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide
CID 19509442
1-[(2,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19272866
2-(5-methyl-3-nitropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]acetamide
CID 19521318
5-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19449406
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1,5-dimethylpyrazole-4-carboxamide
CID 19474042

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide (CID 19481322) is 2,5-dimethyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide is Cc1cc(C(=O)Nc2cc(Oc3ccccc3C)cc([N+](=O)[O-])c2)n(C)n1.
What is the InChIKey of 2,5-dimethyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?
The InChIKey is ZTFSPALHVITLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-12-6-4-5-7-18(12)27-16-10-14(9-15(11-16)23(25)26)20-19(24)17-8-13(2)21-22(17)3/h4-11H,1-3H3,(H,20,24).
What are the key properties of 2,5-dimethyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?
2,5-dimethyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide has a molecular weight of 366.38 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19481322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).