1-methyl-N-[(5-nitrothiophen-3-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine

C13H16N4O2S — CID 60811691

IUPAC1-methyl-N-[(5-nitrothiophen-3-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
SMILESCn1ncc2c1CCCC2NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O2S/c1-16-12-4-2-3-11(10(12)7-15-16)14-6-9-5-13(17(18)19)20-8-9/h5,7-8,11,14H,2-4,6H2,1H3
InChIKeyQFDCGKMTYCNFNR-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.56
Rot. Bonds4

About 1-methyl-N-[(5-nitrothiophen-3-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine

1-methyl-N-[(5-nitrothiophen-3-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine (PubChem CID 60811691) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 1-methyl-N-[(5-nitrothiophen-3-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine.

Molecular Properties

Compound Name1-methyl-N-[(5-nitrothiophen-3-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
PubChem CID60811691
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name1-methyl-N-[(5-nitrothiophen-3-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
SMILESCn1ncc2c1CCCC2NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O2S/c1-16-12-4-2-3-11(10(12)7-15-16)14-6-9-5-13(17(18)19)20-8-9/h5,7-8,11,14H,2-4,6H2,1H3
InChIKeyQFDCGKMTYCNFNR-UHFFFAOYSA-N
XLogP2.56
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.56
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-[(5-bromothiophen-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43435382
2,6-dimethyl-4-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol
CID 43435407
N-benzyl-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43247637
1-methyl-N-(1,3-thiazol-5-ylmethyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 55110101
N-[(4-bromophenyl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43435391
(4R)-N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 38059936
1-methyl-N-(naphthalen-2-ylmethyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 86776407
1-methyl-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 47350095
N-[[4-(dimethylamino)phenyl]methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43247635
1-methyl-N-[(2,4,5-trifluorophenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 103792573
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43254628
4-bromo-N-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 119123652

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(5-nitrothiophen-3-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine?
The IUPAC name of 1-methyl-N-[(5-nitrothiophen-3-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine (CID 60811691) is 1-methyl-N-[(5-nitrothiophen-3-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine.
What is the SMILES notation for 1-methyl-N-[(5-nitrothiophen-3-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine?
The canonical SMILES for 1-methyl-N-[(5-nitrothiophen-3-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine is Cn1ncc2c1CCCC2NCc1csc([N+](=O)[O-])c1.
What is the InChIKey of 1-methyl-N-[(5-nitrothiophen-3-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine?
The InChIKey is QFDCGKMTYCNFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-16-12-4-2-3-11(10(12)7-15-16)14-6-9-5-13(17(18)19)20-8-9/h5,7-8,11,14H,2-4,6H2,1H3.
What are the key properties of 1-methyl-N-[(5-nitrothiophen-3-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine?
1-methyl-N-[(5-nitrothiophen-3-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine has a molecular weight of 292.36 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(5-nitrothiophen-3-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine is sourced from PubChem (CID 60811691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).