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

C8H9N5O2S — CID 103079787

IUPAC1-methyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-3-amine
SMILESCn1cc([N+](=O)[O-])c(NCc2nccs2)n1
InChIInChI=1S/C8H9N5O2S/c1-12-5-6(13(14)15)8(11-12)10-4-7-9-2-3-16-7/h2-3,5H,4H2,1H3,(H,10,11)
InChIKeyFYGHPWFKQFTLKH-UHFFFAOYSA-N
MW239.26 g/mol
LogP1.40
Rot. Bonds4

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

1-methyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-3-amine (PubChem CID 103079787) has the molecular formula C8H9N5O2S and a molecular weight of 239.26 g/mol. Its IUPAC name is 1-methyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-3-amine.

Molecular Properties

Compound Name1-methyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-3-amine
PubChem CID103079787
Molecular FormulaC8H9N5O2S
Molecular Weight239.26 g/mol
Exact Mass239.05
IUPAC Name1-methyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-3-amine
SMILESCn1cc([N+](=O)[O-])c(NCc2nccs2)n1
InChIInChI=1S/C8H9N5O2S/c1-12-5-6(13(14)15)8(11-12)10-4-7-9-2-3-16-7/h2-3,5H,4H2,1H3,(H,10,11)
InChIKeyFYGHPWFKQFTLKH-UHFFFAOYSA-N
XLogP1.40
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 51.40
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-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitropyrazol-3-amine
CID 103079786
1,3-dimethyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine
CID 61283486
1-methyl-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)pyrazol-3-amine
CID 106403084
1-methyl-4-nitro-N-(1,2-oxazol-3-ylmethyl)pyrazol-3-amine
CID 103080032
1-methyl-N-(3-methylbutyl)-4-nitropyrazol-3-amine
CID 103079653
1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-3-amine
CID 103079933
2-[(1-methyl-4-nitropyrazol-3-yl)amino]acetamide
CID 103079637
3-nitro-N-(1,3-thiazol-2-ylmethyl)pyridin-4-amine
CID 61285246
5-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]pyridine-2-carboxylic acid
CID 103079391
N-(2,2-dimethoxyethyl)-1-methyl-4-nitropyrazol-3-amine
CID 107390111
2-N,2-N,2-trimethyl-1-N-(1-methyl-4-nitropyrazol-3-yl)propane-1,2-diamine
CID 103079835
N-[(2,5-difluorophenyl)methyl]-1-methyl-4-nitropyrazol-3-amine
CID 103079923

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-3-amine?
The IUPAC name of 1-methyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-3-amine (CID 103079787) is 1-methyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-3-amine.
What is the SMILES notation for 1-methyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-3-amine?
The canonical SMILES for 1-methyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-3-amine is Cn1cc([N+](=O)[O-])c(NCc2nccs2)n1.
What is the InChIKey of 1-methyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-3-amine?
The InChIKey is FYGHPWFKQFTLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O2S/c1-12-5-6(13(14)15)8(11-12)10-4-7-9-2-3-16-7/h2-3,5H,4H2,1H3,(H,10,11).
What are the key properties of 1-methyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-3-amine?
1-methyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-3-amine has a molecular weight of 239.26 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-3-amine is sourced from PubChem (CID 103079787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).