2-[4-[(5-bromothiophene-3-carbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid

C12H12BrN3O3S — CID 120696576

IUPAC2-[4-[(5-bromothiophene-3-carbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)n1cc(NC(=O)c2csc(Br)c2)cn1
InChIInChI=1S/C12H12BrN3O3S/c1-12(2,11(18)19)16-5-8(4-14-16)15-10(17)7-3-9(13)20-6-7/h3-6H,1-2H3,(H,15,17)(H,18,19)
InChIKeyYBQBJBWRUYTNSN-UHFFFAOYSA-N
MW358.22 g/mol
LogP2.78
Rot. Bonds4

About 2-[4-[(5-bromothiophene-3-carbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid

2-[4-[(5-bromothiophene-3-carbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid (PubChem CID 120696576) has the molecular formula C12H12BrN3O3S and a molecular weight of 358.22 g/mol. Its IUPAC name is 2-[4-[(5-bromothiophene-3-carbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(5-bromothiophene-3-carbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
PubChem CID120696576
Molecular FormulaC12H12BrN3O3S
Molecular Weight358.22 g/mol
Exact Mass356.98
IUPAC Name2-[4-[(5-bromothiophene-3-carbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)n1cc(NC(=O)c2csc(Br)c2)cn1
InChIInChI=1S/C12H12BrN3O3S/c1-12(2,11(18)19)16-5-8(4-14-16)15-10(17)7-3-9(13)20-6-7/h3-6H,1-2H3,(H,15,17)(H,18,19)
InChIKeyYBQBJBWRUYTNSN-UHFFFAOYSA-N
XLogP2.78
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-2-[4-(thiophene-3-carbonylamino)pyrazol-1-yl]propanoic acid
CID 120696625
2-[4-[(4-tert-butylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696583
2-methyl-2-[4-[(4-methylbenzoyl)amino]pyrazol-1-yl]propanoic acid
CID 120696431
2-[4-[(3-fluoro-5-methylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696220
2-methyl-2-[4-[[3-(sulfamoylmethyl)benzoyl]amino]pyrazol-1-yl]propanoic acid
CID 120696781
2-[4-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120697747
2-methyl-2-[4-[[3-(trifluoromethoxy)benzoyl]amino]pyrazol-1-yl]propanoic acid
CID 120696478
2-[4-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid
CID 120697282
2-[4-[[4-(diethylcarbamoyl)benzoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696513
2-[4-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120697436
2-[4-[(3-ethoxy-4-propoxybenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120697248
2-methyl-2-[4-[[(2S)-2-phenylpropanoyl]amino]pyrazol-1-yl]propanoic acid
CID 120696756

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromothiophene-3-carbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(5-bromothiophene-3-carbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid (CID 120696576) is 2-[4-[(5-bromothiophene-3-carbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(5-bromothiophene-3-carbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(5-bromothiophene-3-carbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)n1cc(NC(=O)c2csc(Br)c2)cn1.
What is the InChIKey of 2-[4-[(5-bromothiophene-3-carbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is YBQBJBWRUYTNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3S/c1-12(2,11(18)19)16-5-8(4-14-16)15-10(17)7-3-9(13)20-6-7/h3-6H,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-[4-[(5-bromothiophene-3-carbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid?
2-[4-[(5-bromothiophene-3-carbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 358.22 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromothiophene-3-carbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 120696576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).