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

C20H22N4O3S — CID 19496619

IUPACN-[1-(2,4-dimethylphenyl)ethyl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
SMILESCc1ccc(C(C)NC(=O)c2cc(Cn3nc([N+](=O)[O-])cc3C)cs2)c(C)c1
InChIInChI=1S/C20H22N4O3S/c1-12-5-6-17(13(2)7-12)15(4)21-20(25)18-9-16(11-28-18)10-23-14(3)8-19(22-23)24(26)27/h5-9,11,15H,10H2,1-4H3,(H,21,25)
InChIKeyPJOKUODVNGSPMQ-UHFFFAOYSA-N
MW398.49 g/mol
LogP4.32
Rot. Bonds6

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

N-[1-(2,4-dimethylphenyl)ethyl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide (PubChem CID 19496619) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[1-(2,4-dimethylphenyl)ethyl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2,4-dimethylphenyl)ethyl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
PubChem CID19496619
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-[1-(2,4-dimethylphenyl)ethyl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
SMILESCc1ccc(C(C)NC(=O)c2cc(Cn3nc([N+](=O)[O-])cc3C)cs2)c(C)c1
InChIInChI=1S/C20H22N4O3S/c1-12-5-6-17(13(2)7-12)15(4)21-20(25)18-9-16(11-28-18)10-23-14(3)8-19(22-23)24(26)27/h5-9,11,15H,10H2,1-4H3,(H,21,25)
InChIKeyPJOKUODVNGSPMQ-UHFFFAOYSA-N
XLogP4.32
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 54.32
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-(4-ethylphenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19496602
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-(4-tert-butylphenyl)ethyl]-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19496722
N-[1-(2,4-dimethylphenyl)ethyl]-4-[(4-ethylphenoxy)methyl]thiophene-2-carboxamide
CID 19471501
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19496618
4-[(3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]thiophene-2-carboxamide
CID 19496745
4-[(4-chloro-2-methylphenoxy)methyl]-N-[1-(2,4-dimethylphenyl)ethyl]thiophene-2-carboxamide
CID 19486728
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496642
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496649
3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 17082886
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496641

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethylphenyl)ethyl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-(2,4-dimethylphenyl)ethyl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide (CID 19496619) is N-[1-(2,4-dimethylphenyl)ethyl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(2,4-dimethylphenyl)ethyl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-(2,4-dimethylphenyl)ethyl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide is Cc1ccc(C(C)NC(=O)c2cc(Cn3nc([N+](=O)[O-])cc3C)cs2)c(C)c1.
What is the InChIKey of N-[1-(2,4-dimethylphenyl)ethyl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?
The InChIKey is PJOKUODVNGSPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-12-5-6-17(13(2)7-12)15(4)21-20(25)18-9-16(11-28-18)10-23-14(3)8-19(22-23)24(26)27/h5-9,11,15H,10H2,1-4H3,(H,21,25).
What are the key properties of N-[1-(2,4-dimethylphenyl)ethyl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?
N-[1-(2,4-dimethylphenyl)ethyl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethylphenyl)ethyl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19496619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).