1-methyl-4-nitro-3-propan-2-yl-N-(thiophen-3-ylmethyl)pyrazol-5-amine

C12H16N4O2S — CID 66018784

IUPAC1-methyl-4-nitro-3-propan-2-yl-N-(thiophen-3-ylmethyl)pyrazol-5-amine
SMILESCC(C)c1nn(C)c(NCc2ccsc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O2S/c1-8(2)10-11(16(17)18)12(15(3)14-10)13-6-9-4-5-19-7-9/h4-5,7-8,13H,6H2,1-3H3
InChIKeyCQLNQNGPRQQKKP-UHFFFAOYSA-N
MW280.35 g/mol
LogP3.13
Rot. Bonds5

About 1-methyl-4-nitro-3-propan-2-yl-N-(thiophen-3-ylmethyl)pyrazol-5-amine

1-methyl-4-nitro-3-propan-2-yl-N-(thiophen-3-ylmethyl)pyrazol-5-amine (PubChem CID 66018784) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 1-methyl-4-nitro-3-propan-2-yl-N-(thiophen-3-ylmethyl)pyrazol-5-amine.

Molecular Properties

Compound Name1-methyl-4-nitro-3-propan-2-yl-N-(thiophen-3-ylmethyl)pyrazol-5-amine
PubChem CID66018784
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name1-methyl-4-nitro-3-propan-2-yl-N-(thiophen-3-ylmethyl)pyrazol-5-amine
SMILESCC(C)c1nn(C)c(NCc2ccsc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O2S/c1-8(2)10-11(16(17)18)12(15(3)14-10)13-6-9-4-5-19-7-9/h4-5,7-8,13H,6H2,1-3H3
InChIKeyCQLNQNGPRQQKKP-UHFFFAOYSA-N
XLogP3.13
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 53.13
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-aminophenyl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 116650507
N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66017042
1-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 82873141
1-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66019173
1-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 103007603
1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 106373800
3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]propanamide
CID 66018957
1-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 80685370
1-methyl-4-nitro-3-propyl-N-(1-thiophen-3-ylpropan-2-yl)pyrazol-5-amine
CID 66019804
1-methyl-N-[(1-methylcyclopentyl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66017426
3-methyl-4-nitro-1-propan-2-yl-N-(2-thiophen-3-ylethyl)pyrazol-5-amine
CID 66026954
N,N-dimethyl-2-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanesulfonamide
CID 106338856

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-3-propan-2-yl-N-(thiophen-3-ylmethyl)pyrazol-5-amine?
The IUPAC name of 1-methyl-4-nitro-3-propan-2-yl-N-(thiophen-3-ylmethyl)pyrazol-5-amine (CID 66018784) is 1-methyl-4-nitro-3-propan-2-yl-N-(thiophen-3-ylmethyl)pyrazol-5-amine.
What is the SMILES notation for 1-methyl-4-nitro-3-propan-2-yl-N-(thiophen-3-ylmethyl)pyrazol-5-amine?
The canonical SMILES for 1-methyl-4-nitro-3-propan-2-yl-N-(thiophen-3-ylmethyl)pyrazol-5-amine is CC(C)c1nn(C)c(NCc2ccsc2)c1[N+](=O)[O-].
What is the InChIKey of 1-methyl-4-nitro-3-propan-2-yl-N-(thiophen-3-ylmethyl)pyrazol-5-amine?
The InChIKey is CQLNQNGPRQQKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-8(2)10-11(16(17)18)12(15(3)14-10)13-6-9-4-5-19-7-9/h4-5,7-8,13H,6H2,1-3H3.
What are the key properties of 1-methyl-4-nitro-3-propan-2-yl-N-(thiophen-3-ylmethyl)pyrazol-5-amine?
1-methyl-4-nitro-3-propan-2-yl-N-(thiophen-3-ylmethyl)pyrazol-5-amine has a molecular weight of 280.35 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-3-propan-2-yl-N-(thiophen-3-ylmethyl)pyrazol-5-amine is sourced from PubChem (CID 66018784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).