N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide

C22H18N4O4S — CID 19509161

IUPACN-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESCc1ccc(C)c(Oc2cc(NC(=O)c3cc(-c4cccs4)[nH]n3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H18N4O4S/c1-13-5-6-14(2)20(8-13)30-17-10-15(9-16(11-17)26(28)29)23-22(27)19-12-18(24-25-19)21-4-3-7-31-21/h3-12H,1-2H3,(H,23,27)(H,24,25)
InChIKeyIYRHSTGRHQBFNY-UHFFFAOYSA-N
MW434.48 g/mol
LogP5.71
Rot. Bonds6

About N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide

N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 19509161) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
PubChem CID19509161
Molecular FormulaC22H18N4O4S
Molecular Weight434.48 g/mol
Exact Mass434.10
IUPAC NameN-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESCc1ccc(C)c(Oc2cc(NC(=O)c3cc(-c4cccs4)[nH]n3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H18N4O4S/c1-13-5-6-14(2)20(8-13)30-17-10-15(9-16(11-17)26(28)29)23-22(27)19-12-18(24-25-19)21-4-3-7-31-21/h3-12H,1-2H3,(H,23,27)(H,24,25)
InChIKeyIYRHSTGRHQBFNY-UHFFFAOYSA-N
XLogP5.71
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.48
LogP ≤ 55.71
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-(3-nitro-5-pyridin-3-yloxyphenyl)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 19509260
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-(methoxymethyl)pyrazole-3-carboxamide
CID 19270883
1-[(2,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19272866
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1,5-dimethylpyrazole-4-carboxamide
CID 19474042
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19449429
7-[chloro(difluoro)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19458091
N-(2-chloro-4-methylphenyl)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 55786539
1-[(2,5-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19272854
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19455886
3-(4-chlorophenyl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide
CID 19509442
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19265537
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19414590

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (CID 19509161) is N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is Cc1ccc(C)c(Oc2cc(NC(=O)c3cc(-c4cccs4)[nH]n3)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is IYRHSTGRHQBFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S/c1-13-5-6-14(2)20(8-13)30-17-10-15(9-16(11-17)26(28)29)23-22(27)19-12-18(24-25-19)21-4-3-7-31-21/h3-12H,1-2H3,(H,23,27)(H,24,25).
What are the key properties of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 434.48 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 19509161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).