1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-nitropyrazole-3-carboxylic acid

C12H14N4O4S — CID 107345566

IUPAC1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-nitropyrazole-3-carboxylic acid
SMILESCC(C)(C)c1csc(Cn2cc([N+](=O)[O-])c(C(=O)O)n2)n1
InChIInChI=1S/C12H14N4O4S/c1-12(2,3)8-6-21-9(13-8)5-15-4-7(16(19)20)10(14-15)11(17)18/h4,6H,5H2,1-3H3,(H,17,18)
InChIKeyABBUSYFHGPBOST-UHFFFAOYSA-N
MW310.34 g/mol
LogP2.29
Rot. Bonds4

About 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-nitropyrazole-3-carboxylic acid

1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-nitropyrazole-3-carboxylic acid (PubChem CID 107345566) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-nitropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-nitropyrazole-3-carboxylic acid
PubChem CID107345566
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC Name1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-nitropyrazole-3-carboxylic acid
SMILESCC(C)(C)c1csc(Cn2cc([N+](=O)[O-])c(C(=O)O)n2)n1
InChIInChI=1S/C12H14N4O4S/c1-12(2,3)8-6-21-9(13-8)5-15-4-7(16(19)20)10(14-15)11(17)18/h4,6H,5H2,1-3H3,(H,17,18)
InChIKeyABBUSYFHGPBOST-UHFFFAOYSA-N
XLogP2.29
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.29
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

4-nitro-1-(thiophen-3-ylmethyl)pyrazole-3-carboxylic acid
CID 107345681
4-nitro-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylic acid
CID 107345720
1-[(2,5-dimethylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345602
1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345471
1-(2-tert-butylsulfonylethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345702
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345741
1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345519
1-[2-(diethylamino)ethyl]-4-nitropyrazole-3-carboxylic acid
CID 107345739
1-(2-chloroprop-2-enyl)-4-nitropyrazole-3-carboxylic acid
CID 107345734
1-(2,2-difluoro-2-phenylethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345653
1-ethyl-N,N-dimethyl-4-nitropyrazole-3-carboxamide
CID 163336271
1-(4-ethyl-1,3-thiazol-2-yl)-4-nitropyrazole-3-carboxylic acid
CID 107347128

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-nitropyrazole-3-carboxylic acid?
The IUPAC name of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-nitropyrazole-3-carboxylic acid (CID 107345566) is 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-nitropyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-nitropyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-nitropyrazole-3-carboxylic acid is CC(C)(C)c1csc(Cn2cc([N+](=O)[O-])c(C(=O)O)n2)n1.
What is the InChIKey of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-nitropyrazole-3-carboxylic acid?
The InChIKey is ABBUSYFHGPBOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-12(2,3)8-6-21-9(13-8)5-15-4-7(16(19)20)10(14-15)11(17)18/h4,6H,5H2,1-3H3,(H,17,18).
What are the key properties of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-nitropyrazole-3-carboxylic acid?
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-nitropyrazole-3-carboxylic acid has a molecular weight of 310.34 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-nitropyrazole-3-carboxylic acid is sourced from PubChem (CID 107345566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).