N-(5-bromo-1,3-thiazol-2-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide

C9H8BrN5O3S — CID 19578055

IUPACN-(5-bromo-1,3-thiazol-2-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide
SMILESCc1c([N+](=O)[O-])c(C(=O)Nc2ncc(Br)s2)nn1C
InChIInChI=1S/C9H8BrN5O3S/c1-4-7(15(17)18)6(13-14(4)2)8(16)12-9-11-3-5(10)19-9/h3H,1-2H3,(H,11,12,16)
InChIKeyZWBFUBWKGCYKDW-UHFFFAOYSA-N
MW346.17 g/mol
LogP2.11
Rot. Bonds3

About N-(5-bromo-1,3-thiazol-2-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide

N-(5-bromo-1,3-thiazol-2-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide (PubChem CID 19578055) has the molecular formula C9H8BrN5O3S and a molecular weight of 346.17 g/mol. Its IUPAC name is N-(5-bromo-1,3-thiazol-2-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-1,3-thiazol-2-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide
PubChem CID19578055
Molecular FormulaC9H8BrN5O3S
Molecular Weight346.17 g/mol
Exact Mass344.95
IUPAC NameN-(5-bromo-1,3-thiazol-2-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide
SMILESCc1c([N+](=O)[O-])c(C(=O)Nc2ncc(Br)s2)nn1C
InChIInChI=1S/C9H8BrN5O3S/c1-4-7(15(17)18)6(13-14(4)2)8(16)12-9-11-3-5(10)19-9/h3H,1-2H3,(H,11,12,16)
InChIKeyZWBFUBWKGCYKDW-UHFFFAOYSA-N
XLogP2.11
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 52.11
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

1,5-dimethyl-4-nitro-N-(2-nitrophenyl)pyrazole-3-carboxamide
CID 19266528
1-methyl-N-(5-methyl-1,3-thiazol-2-yl)-4-nitropyrazole-3-carboxamide
CID 844706
N-(5-bromoquinolin-8-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266397
N-(5-bromo-1,3-thiazol-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297178
N-(5-bromo-1,3-thiazol-2-yl)-2-methylpyrazole-3-carboxamide
CID 1235992
N-(5-bromo-1,3-thiazol-2-yl)-5-nitro-1H-pyrrole-2-carboxamide
CID 60785600
N-(5-bromo-1,3-thiazol-2-yl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 35337634
N-(5-bromo-1,3-thiazol-2-yl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 60783546
4-amino-N-(5-bromo-1,3-thiazol-2-yl)-5-methyl-1H-pyrazole-3-carboxamide
CID 62081401
1,5-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitropyrazole-3-carboxamide
CID 19266472
N-(5-bromo-1,3-thiazol-2-yl)-5-methylpyrazine-2-carboxamide
CID 103602102
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266531

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-1,3-thiazol-2-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-(5-bromo-1,3-thiazol-2-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide (CID 19578055) is N-(5-bromo-1,3-thiazol-2-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-(5-bromo-1,3-thiazol-2-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-(5-bromo-1,3-thiazol-2-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide is Cc1c([N+](=O)[O-])c(C(=O)Nc2ncc(Br)s2)nn1C.
What is the InChIKey of N-(5-bromo-1,3-thiazol-2-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
The InChIKey is ZWBFUBWKGCYKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN5O3S/c1-4-7(15(17)18)6(13-14(4)2)8(16)12-9-11-3-5(10)19-9/h3H,1-2H3,(H,11,12,16).
What are the key properties of N-(5-bromo-1,3-thiazol-2-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
N-(5-bromo-1,3-thiazol-2-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide has a molecular weight of 346.17 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-1,3-thiazol-2-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 19578055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).