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

C11H15N5O2S — CID 66017477

IUPAC1-methyl-4-nitro-3-propyl-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine
SMILESCCCc1nn(C)c(NCc2nccs2)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N5O2S/c1-3-4-8-10(16(17)18)11(15(2)14-8)13-7-9-12-5-6-19-9/h5-6,13H,3-4,7H2,1-2H3
InChIKeyAEHLOGFJVUSYPK-UHFFFAOYSA-N
MW281.34 g/mol
LogP2.35
Rot. Bonds6

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

1-methyl-4-nitro-3-propyl-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine (PubChem CID 66017477) has the molecular formula C11H15N5O2S and a molecular weight of 281.34 g/mol. Its IUPAC name is 1-methyl-4-nitro-3-propyl-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine.

Molecular Properties

Compound Name1-methyl-4-nitro-3-propyl-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine
PubChem CID66017477
Molecular FormulaC11H15N5O2S
Molecular Weight281.34 g/mol
Exact Mass281.09
IUPAC Name1-methyl-4-nitro-3-propyl-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine
SMILESCCCc1nn(C)c(NCc2nccs2)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N5O2S/c1-3-4-8-10(16(17)18)11(15(2)14-8)13-7-9-12-5-6-19-9/h5-6,13H,3-4,7H2,1-2H3
InChIKeyAEHLOGFJVUSYPK-UHFFFAOYSA-N
XLogP2.35
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 52.35
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-3-propyl-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine?
The IUPAC name of 1-methyl-4-nitro-3-propyl-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine (CID 66017477) is 1-methyl-4-nitro-3-propyl-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine.
What is the SMILES notation for 1-methyl-4-nitro-3-propyl-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine?
The canonical SMILES for 1-methyl-4-nitro-3-propyl-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine is CCCc1nn(C)c(NCc2nccs2)c1[N+](=O)[O-].
What is the InChIKey of 1-methyl-4-nitro-3-propyl-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine?
The InChIKey is AEHLOGFJVUSYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2S/c1-3-4-8-10(16(17)18)11(15(2)14-8)13-7-9-12-5-6-19-9/h5-6,13H,3-4,7H2,1-2H3.
What are the key properties of 1-methyl-4-nitro-3-propyl-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine?
1-methyl-4-nitro-3-propyl-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine has a molecular weight of 281.34 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-3-propyl-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine is sourced from PubChem (CID 66017477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).