2-[2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazol-4-yl]acetic acid

C10H12N4O2S — CID 80575860

IUPAC2-[2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazol-4-yl]acetic acid
SMILESCn1cc(CNc2nc(CC(=O)O)cs2)cn1
InChIInChI=1S/C10H12N4O2S/c1-14-5-7(4-12-14)3-11-10-13-8(6-17-10)2-9(15)16/h4-6H,2-3H2,1H3,(H,11,13)(H,15,16)
InChIKeyDKNKXFSHBNMCST-UHFFFAOYSA-N
MW252.30 g/mol
LogP1.12
Rot. Bonds5

About 2-[2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazol-4-yl]acetic acid

2-[2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 80575860) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is 2-[2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazol-4-yl]acetic acid
PubChem CID80575860
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name2-[2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazol-4-yl]acetic acid
SMILESCn1cc(CNc2nc(CC(=O)O)cs2)cn1
InChIInChI=1S/C10H12N4O2S/c1-14-5-7(4-12-14)3-11-10-13-8(6-17-10)2-9(15)16/h4-6H,2-3H2,1H3,(H,11,13)(H,15,16)
InChIKeyDKNKXFSHBNMCST-UHFFFAOYSA-N
XLogP1.12
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazol-2-amine
CID 62962265
2-[2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-1,3-thiazol-4-yl]acetic acid
CID 112672169
2-[2-[(4-methoxyphenyl)methylamino]-1,3-thiazol-4-yl]acetic acid
CID 9148773
2-(2-amino-1,3-thiazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 55119886
2-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 82547707
2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 82547706
2-[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]acetic acid
CID 107461871
ethyl 3-[2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-thiazol-4-yl]propanoate
CID 103488217
2-[2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 102810057
2-[2-(pentylamino)-1,3-thiazol-4-yl]acetic acid
CID 80575582
2-[2-[(2-bromophenyl)methylamino]-1,3-thiazol-4-yl]acetic acid
CID 80575894
ethyl 2-[2-(benzylamino)-1,3-thiazol-4-yl]acetate
CID 1132760

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazol-4-yl]acetic acid (CID 80575860) is 2-[2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazol-4-yl]acetic acid is Cn1cc(CNc2nc(CC(=O)O)cs2)cn1.
What is the InChIKey of 2-[2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is DKNKXFSHBNMCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S/c1-14-5-7(4-12-14)3-11-10-13-8(6-17-10)2-9(15)16/h4-6H,2-3H2,1H3,(H,11,13)(H,15,16).
What are the key properties of 2-[2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 252.30 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 80575860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).