N-(4-ethylphenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide

C18H18N4O3S — CID 19496602

IUPACN-(4-ethylphenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
SMILESCCc1ccc(NC(=O)c2cc(Cn3nc([N+](=O)[O-])cc3C)cs2)cc1
InChIInChI=1S/C18H18N4O3S/c1-3-13-4-6-15(7-5-13)19-18(23)16-9-14(11-26-16)10-21-12(2)8-17(20-21)22(24)25/h4-9,11H,3,10H2,1-2H3,(H,19,23)
InChIKeyTUTXHTWCCDCOEA-UHFFFAOYSA-N
MW370.43 g/mol
LogP4.02
Rot. Bonds6

About N-(4-ethylphenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide

N-(4-ethylphenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide (PubChem CID 19496602) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is N-(4-ethylphenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
PubChem CID19496602
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC NameN-(4-ethylphenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
SMILESCCc1ccc(NC(=O)c2cc(Cn3nc([N+](=O)[O-])cc3C)cs2)cc1
InChIInChI=1S/C18H18N4O3S/c1-3-13-4-6-15(7-5-13)19-18(23)16-9-14(11-26-16)10-21-12(2)8-17(20-21)22(24)25/h4-9,11H,3,10H2,1-2H3,(H,19,23)
InChIKeyTUTXHTWCCDCOEA-UHFFFAOYSA-N
XLogP4.02
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 54.02
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

N-(2,5-difluorophenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19496597
N-(1-methylbenzimidazol-2-yl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19496603
N-[1-(2,4-dimethylphenyl)ethyl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19496619
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19496618
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496642
N-(4-acetamidophenyl)-2-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide
CID 4865570
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496649
4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid
CID 19583503
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496641
2-(5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
CID 4555387
3-(5-methyl-3-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 19541717
4-[(4-nitropyrazol-1-yl)methyl]-N-(4-propan-2-ylphenyl)thiophene-2-carboxamide
CID 19494898

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of N-(4-ethylphenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide (CID 19496602) is N-(4-ethylphenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(4-ethylphenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-(4-ethylphenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide is CCc1ccc(NC(=O)c2cc(Cn3nc([N+](=O)[O-])cc3C)cs2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?
The InChIKey is TUTXHTWCCDCOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-3-13-4-6-15(7-5-13)19-18(23)16-9-14(11-26-16)10-21-12(2)8-17(20-21)22(24)25/h4-9,11H,3,10H2,1-2H3,(H,19,23).
What are the key properties of N-(4-ethylphenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?
N-(4-ethylphenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide has a molecular weight of 370.43 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19496602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).