1-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitropyrazol-3-amine

C9H11N5O2S — CID 103079786

IUPAC1-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitropyrazol-3-amine
SMILESCc1ncc(CNc2nn(C)cc2[N+](=O)[O-])s1
InChIInChI=1S/C9H11N5O2S/c1-6-10-3-7(17-6)4-11-9-8(14(15)16)5-13(2)12-9/h3,5H,4H2,1-2H3,(H,11,12)
InChIKeyJFZFUMNEHCJLEE-UHFFFAOYSA-N
MW253.29 g/mol
LogP1.71
Rot. Bonds4

About 1-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitropyrazol-3-amine

1-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitropyrazol-3-amine (PubChem CID 103079786) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is 1-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitropyrazol-3-amine.

Molecular Properties

Compound Name1-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitropyrazol-3-amine
PubChem CID103079786
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC Name1-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitropyrazol-3-amine
SMILESCc1ncc(CNc2nn(C)cc2[N+](=O)[O-])s1
InChIInChI=1S/C9H11N5O2S/c1-6-10-3-7(17-6)4-11-9-8(14(15)16)5-13(2)12-9/h3,5H,4H2,1-2H3,(H,11,12)
InChIKeyJFZFUMNEHCJLEE-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

2-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitropyridine-2,6-diamine
CID 80808195
1-methyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-3-amine
CID 103079787
3-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-amine
CID 55081127
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
2,4-dimethyl-6-[(2-methyl-1,3-thiazol-5-yl)methylamino]-1,2,4-triazine-3,5-dione
CID 61281036
5-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]pyridine-2-carboxylic acid
CID 103079391
2,6-dichloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 104917275
3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzonitrile
CID 104713538
2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-nitropyridine-4-carbonitrile
CID 80719137
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitro-1H-pyrazol-4-amine
CID 82238110
2-methyl-5-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]furan-3-carboxylic acid
CID 103079275

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitropyrazol-3-amine?
The IUPAC name of 1-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitropyrazol-3-amine (CID 103079786) is 1-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitropyrazol-3-amine.
What is the SMILES notation for 1-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitropyrazol-3-amine?
The canonical SMILES for 1-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitropyrazol-3-amine is Cc1ncc(CNc2nn(C)cc2[N+](=O)[O-])s1.
What is the InChIKey of 1-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitropyrazol-3-amine?
The InChIKey is JFZFUMNEHCJLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c1-6-10-3-7(17-6)4-11-9-8(14(15)16)5-13(2)12-9/h3,5H,4H2,1-2H3,(H,11,12).
What are the key properties of 1-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitropyrazol-3-amine?
1-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitropyrazol-3-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-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitropyrazol-3-amine is sourced from PubChem (CID 103079786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).