N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine

C12H16N4O4S2 — CID 133444874

IUPACN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
SMILESCCc1nn(C)cc1CNc1sc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O4S2/c1-4-9-8(7-15(2)14-9)6-13-12-10(16(17)18)5-11(21-12)22(3,19)20/h5,7,13H,4,6H2,1-3H3
InChIKeyPYVCNOCCUPZDHU-UHFFFAOYSA-N
MW344.42 g/mol
LogP1.97
Rot. Bonds6

About N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine

N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine (PubChem CID 133444874) has the molecular formula C12H16N4O4S2 and a molecular weight of 344.42 g/mol. Its IUPAC name is N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine.

Molecular Properties

Compound NameN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
PubChem CID133444874
Molecular FormulaC12H16N4O4S2
Molecular Weight344.42 g/mol
Exact Mass344.06
IUPAC NameN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
SMILESCCc1nn(C)cc1CNc1sc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O4S2/c1-4-9-8(7-15(2)14-9)6-13-12-10(16(17)18)5-11(21-12)22(3,19)20/h5,7,13H,4,6H2,1-3H3
InChIKeyPYVCNOCCUPZDHU-UHFFFAOYSA-N
XLogP1.97
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methylphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133440508
N-[(2-methoxyphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133423468
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methylsulfonylaniline
CID 115989506
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline
CID 115989797
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline
CID 133444905
5-methylsulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-nitrothiophen-2-amine
CID 133440559
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine
CID 112549966
N-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133440796
N-[[2-(difluoromethoxy)phenyl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133440760
2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridine-2,6-diamine
CID 115991825
1-[4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrophenyl]ethanone
CID 133444954
4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrobenzonitrile
CID 115886953

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine?
The IUPAC name of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine (CID 133444874) is N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine.
What is the SMILES notation for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine?
The canonical SMILES for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine is CCc1nn(C)cc1CNc1sc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine?
The InChIKey is PYVCNOCCUPZDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4S2/c1-4-9-8(7-15(2)14-9)6-13-12-10(16(17)18)5-11(21-12)22(3,19)20/h5,7,13H,4,6H2,1-3H3.
What are the key properties of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine?
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine has a molecular weight of 344.42 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine is sourced from PubChem (CID 133444874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).