N-(1-ethyl-3-methylpyrazol-4-yl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide

C18H18N4O4S — CID 19501098

IUPACN-(1-ethyl-3-methylpyrazol-4-yl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide
SMILESCCn1cc(NC(=O)c2cc(COc3ccccc3[N+](=O)[O-])cs2)c(C)n1
InChIInChI=1S/C18H18N4O4S/c1-3-21-9-14(12(2)20-21)19-18(23)17-8-13(11-27-17)10-26-16-7-5-4-6-15(16)22(24)25/h4-9,11H,3,10H2,1-2H3,(H,19,23)
InChIKeySNTJNNZXUZZUQR-UHFFFAOYSA-N
MW386.43 g/mol
LogP4.01
Rot. Bonds7

About N-(1-ethyl-3-methylpyrazol-4-yl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide

N-(1-ethyl-3-methylpyrazol-4-yl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19501098) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is N-(1-ethyl-3-methylpyrazol-4-yl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-ethyl-3-methylpyrazol-4-yl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide
PubChem CID19501098
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC NameN-(1-ethyl-3-methylpyrazol-4-yl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide
SMILESCCn1cc(NC(=O)c2cc(COc3ccccc3[N+](=O)[O-])cs2)c(C)n1
InChIInChI=1S/C18H18N4O4S/c1-3-21-9-14(12(2)20-21)19-18(23)17-8-13(11-27-17)10-26-16-7-5-4-6-15(16)22(24)25/h4-9,11H,3,10H2,1-2H3,(H,19,23)
InChIKeySNTJNNZXUZZUQR-UHFFFAOYSA-N
XLogP4.01
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-fluoro-2-methylphenyl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide
CID 19501024
N-(2,5-difluorophenyl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide
CID 19501025
N-(3-chlorophenyl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide
CID 19501054
N-[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19495148
N-(1,3-dimethylpyrazol-4-yl)-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19346038
N-(2-ethylphenyl)-4-[(2-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19498796
N-(2,4-dimethylphenyl)-4-[(2-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19501342
1-ethyl-4-[[3-[(4-methyl-2-nitrophenoxy)methyl]benzoyl]amino]-N-propylpyrazole-3-carboxamide
CID 19398503
N-(2-chloro-5-nitrophenyl)-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19495064
N-(4-chloro-2-nitrophenyl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide
CID 19469689
N-(3,5-dimethylphenyl)-4-[(2-ethoxyphenoxy)methyl]thiophene-2-carboxamide
CID 19486859
4-[(2,5-dimethylphenoxy)methyl]-N-(1-ethylpyrazol-4-yl)thiophene-2-carboxamide
CID 19471766

Frequently Asked Questions

What is the IUPAC name of N-(1-ethyl-3-methylpyrazol-4-yl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide?
The IUPAC name of N-(1-ethyl-3-methylpyrazol-4-yl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide (CID 19501098) is N-(1-ethyl-3-methylpyrazol-4-yl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(1-ethyl-3-methylpyrazol-4-yl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-(1-ethyl-3-methylpyrazol-4-yl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide is CCn1cc(NC(=O)c2cc(COc3ccccc3[N+](=O)[O-])cs2)c(C)n1.
What is the InChIKey of N-(1-ethyl-3-methylpyrazol-4-yl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide?
The InChIKey is SNTJNNZXUZZUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-3-21-9-14(12(2)20-21)19-18(23)17-8-13(11-27-17)10-26-16-7-5-4-6-15(16)22(24)25/h4-9,11H,3,10H2,1-2H3,(H,19,23).
What are the key properties of N-(1-ethyl-3-methylpyrazol-4-yl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide?
N-(1-ethyl-3-methylpyrazol-4-yl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide has a molecular weight of 386.43 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethyl-3-methylpyrazol-4-yl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19501098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).