1,3-dimethyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine

C9H11N5O2S — CID 61283486

IUPAC1,3-dimethyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine
SMILESCc1nn(C)c(NCc2nccs2)c1[N+](=O)[O-]
InChIInChI=1S/C9H11N5O2S/c1-6-8(14(15)16)9(13(2)12-6)11-5-7-10-3-4-17-7/h3-4,11H,5H2,1-2H3
InChIKeyWLAAYBBBYUUKSR-UHFFFAOYSA-N
MW253.29 g/mol
LogP1.71
Rot. Bonds4

About 1,3-dimethyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine

1,3-dimethyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine (PubChem CID 61283486) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is 1,3-dimethyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine.

Molecular Properties

Compound Name1,3-dimethyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine
PubChem CID61283486
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC Name1,3-dimethyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine
SMILESCc1nn(C)c(NCc2nccs2)c1[N+](=O)[O-]
InChIInChI=1S/C9H11N5O2S/c1-6-8(14(15)16)9(13(2)12-6)11-5-7-10-3-4-17-7/h3-4,11H,5H2,1-2H3
InChIKeyWLAAYBBBYUUKSR-UHFFFAOYSA-N
XLogP1.71
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1,3-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitropyrazol-5-amine
CID 63280496
1,3-dimethyl-5-N-(1,3-thiazol-2-ylmethyl)pyrazole-4,5-diamine
CID 61285224
1,3-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazol-5-amine
CID 43533042
1,3-dimethyl-N-[(6-methyl-3-pyridinyl)methyl]-4-nitropyrazol-5-amine
CID 60965735
N-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 125420653
[4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]phenyl]methanol
CID 107232327
1-methyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-3-amine
CID 103079787
1,3-dimethyl-4-nitro-N-(pyridazin-3-ylmethyl)pyrazol-5-amine
CID 106832693
3-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-1-propylpyrazol-5-amine
CID 66027788
1,3-dimethyl-N-[(1-methylcyclopropyl)methyl]-4-nitropyrazol-5-amine
CID 103724978
N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,2-diamine;hydrochloride
CID 18769501
5-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]pyridine-2-carboxylic acid
CID 81088148

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine?
The IUPAC name of 1,3-dimethyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine (CID 61283486) is 1,3-dimethyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine.
What is the SMILES notation for 1,3-dimethyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine?
The canonical SMILES for 1,3-dimethyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine is Cc1nn(C)c(NCc2nccs2)c1[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine?
The InChIKey is WLAAYBBBYUUKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c1-6-8(14(15)16)9(13(2)12-6)11-5-7-10-3-4-17-7/h3-4,11H,5H2,1-2H3.
What are the key properties of 1,3-dimethyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine?
1,3-dimethyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine has a molecular weight of 253.29 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine is sourced from PubChem (CID 61283486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).