(2S)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide

C10H10BrN5O3S — CID 1257473

IUPAC(2S)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1[C@@H](C)C(=O)Nc1nccs1
InChIInChI=1S/C10H10BrN5O3S/c1-5-7(11)8(16(18)19)14-15(5)6(2)9(17)13-10-12-3-4-20-10/h3-4,6H,1-2H3,(H,12,13,17)/t6-/m0/s1
InChIKeyVOVDBCMWGXKLHQ-LURJTMIESA-N
MW360.19 g/mol
LogP2.52
Rot. Bonds4

About (2S)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide

(2S)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 1257473) has the molecular formula C10H10BrN5O3S and a molecular weight of 360.19 g/mol. Its IUPAC name is (2S)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide
PubChem CID1257473
Molecular FormulaC10H10BrN5O3S
Molecular Weight360.19 g/mol
Exact Mass358.97
IUPAC Name(2S)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1[C@@H](C)C(=O)Nc1nccs1
InChIInChI=1S/C10H10BrN5O3S/c1-5-7(11)8(16(18)19)14-15(5)6(2)9(17)13-10-12-3-4-20-10/h3-4,6H,1-2H3,(H,12,13,17)/t6-/m0/s1
InChIKeyVOVDBCMWGXKLHQ-LURJTMIESA-N
XLogP2.52
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.19
LogP ≤ 52.52
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 (2S)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of (2S)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide (CID 1257473) is (2S)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for (2S)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide is Cc1c(Br)c([N+](=O)[O-])nn1[C@@H](C)C(=O)Nc1nccs1.
What is the InChIKey of (2S)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is VOVDBCMWGXKLHQ-LURJTMIESA-N. The full InChI is InChI=1S/C10H10BrN5O3S/c1-5-7(11)8(16(18)19)14-15(5)6(2)9(17)13-10-12-3-4-20-10/h3-4,6H,1-2H3,(H,12,13,17)/t6-/m0/s1.
What are the key properties of (2S)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide?
(2S)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 360.19 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 1257473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).