2-methyl-2-[4-[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]pyrazol-1-yl]propanoic acid

C16H22N4O3S — CID 120696748

IUPAC2-methyl-2-[4-[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]pyrazol-1-yl]propanoic acid
SMILESCc1nc(CC(C)C)c(C(=O)Nc2cnn(C(C)(C)C(=O)O)c2)s1
InChIInChI=1S/C16H22N4O3S/c1-9(2)6-12-13(24-10(3)18-12)14(21)19-11-7-17-20(8-11)16(4,5)15(22)23/h7-9H,6H2,1-5H3,(H,19,21)(H,22,23)
InChIKeyNRMVJYHSNKRCPV-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.92
Rot. Bonds6

About 2-methyl-2-[4-[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]pyrazol-1-yl]propanoic acid

2-methyl-2-[4-[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]pyrazol-1-yl]propanoic acid (PubChem CID 120696748) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-methyl-2-[4-[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]pyrazol-1-yl]propanoic acid
PubChem CID120696748
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name2-methyl-2-[4-[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]pyrazol-1-yl]propanoic acid
SMILESCc1nc(CC(C)C)c(C(=O)Nc2cnn(C(C)(C)C(=O)O)c2)s1
InChIInChI=1S/C16H22N4O3S/c1-9(2)6-12-13(24-10(3)18-12)14(21)19-11-7-17-20(8-11)16(4,5)15(22)23/h7-9H,6H2,1-5H3,(H,19,21)(H,22,23)
InChIKeyNRMVJYHSNKRCPV-UHFFFAOYSA-N
XLogP2.92
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-2-[4-[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]phenyl]propanoic acid
CID 120528726
N-(6-amino-3-pyridinyl)-2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119516597
2-methyl-2-[4-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]pyrazol-1-yl]propanoic acid
CID 120696278
2-methyl-2-[4-[[2-(2-methylpropyl)-6-oxo-1H-pyridine-4-carbonyl]amino]pyrazol-1-yl]propanoic acid
CID 120697503
N-(2-amino-2-methylpropyl)-2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carboxamide
CID 119630789
2-methyl-2-[4-[(4-methylbenzoyl)amino]pyrazol-1-yl]propanoic acid
CID 120696431
2-methyl-2-[4-[(1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]pyrazol-1-yl]propanoic acid
CID 120697175
2-methyl-2-[4-(3-propan-2-yloxypropanoylamino)pyrazol-1-yl]propanoic acid
CID 120696798
2-[4-[(4-tert-butylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696583
2-[4-(2,3-dimethylpentanoylamino)pyrazol-1-yl]-2-methylpropanoic acid
CID 120697322
2-methyl-2-[4-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]pyrazol-1-yl]propanoic acid
CID 120696927
2-methyl-2-[4-[[4-(3-methylbutoxy)benzoyl]amino]pyrazol-1-yl]propanoic acid
CID 120696595

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]pyrazol-1-yl]propanoic acid (CID 120696748) is 2-methyl-2-[4-[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]pyrazol-1-yl]propanoic acid is Cc1nc(CC(C)C)c(C(=O)Nc2cnn(C(C)(C)C(=O)O)c2)s1.
What is the InChIKey of 2-methyl-2-[4-[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]pyrazol-1-yl]propanoic acid?
The InChIKey is NRMVJYHSNKRCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-9(2)6-12-13(24-10(3)18-12)14(21)19-11-7-17-20(8-11)16(4,5)15(22)23/h7-9H,6H2,1-5H3,(H,19,21)(H,22,23).
What are the key properties of 2-methyl-2-[4-[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]pyrazol-1-yl]propanoic acid?
2-methyl-2-[4-[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]pyrazol-1-yl]propanoic acid has a molecular weight of 350.44 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 120696748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).