2-[[[[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-hydrazinylmethylidene]amino]methylsulfanyl]acetic acid

C13H17N5O3S — CID 123296797

IUPAC2-[[[[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-hydrazinylmethylidene]amino]methylsulfanyl]acetic acid
SMILESCc1nn(C)cc1-c1ccc(C(=NCSCC(=O)O)NN)o1
InChIInChI=1S/C13H17N5O3S/c1-8-9(5-18(2)17-8)10-3-4-11(21-10)13(16-14)15-7-22-6-12(19)20/h3-5H,6-7,14H2,1-2H3,(H,15,16)(H,19,20)
InChIKeyJSTIPALZUBNFQZ-UHFFFAOYSA-N
MW323.38 g/mol
LogP0.97
Rot. Bonds6

About 2-[[[[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-hydrazinylmethylidene]amino]methylsulfanyl]acetic acid

2-[[[[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-hydrazinylmethylidene]amino]methylsulfanyl]acetic acid (PubChem CID 123296797) has the molecular formula C13H17N5O3S and a molecular weight of 323.38 g/mol. Its IUPAC name is 2-[[[[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-hydrazinylmethylidene]amino]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[[[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-hydrazinylmethylidene]amino]methylsulfanyl]acetic acid
PubChem CID123296797
Molecular FormulaC13H17N5O3S
Molecular Weight323.38 g/mol
Exact Mass323.11
IUPAC Name2-[[[[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-hydrazinylmethylidene]amino]methylsulfanyl]acetic acid
SMILESCc1nn(C)cc1-c1ccc(C(=NCSCC(=O)O)NN)o1
InChIInChI=1S/C13H17N5O3S/c1-8-9(5-18(2)17-8)10-3-4-11(21-10)13(16-14)15-7-22-6-12(19)20/h3-5H,6-7,14H2,1-2H3,(H,15,16)(H,19,20)
InChIKeyJSTIPALZUBNFQZ-UHFFFAOYSA-N
XLogP0.97
TPSA118.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[[[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-hydrazinylmethylidene]amino]methylsulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[[Hydrazinyl-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]methylidene]amino]methylsulfanyl]acetic acid
CID 123608021
2-[[5-[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118479824
2-[N'-methyl-N-[1-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]furan-2-yl]ethylidene]carbamimidoyl]sulfanylacetic acid
CID 123341651
5-[5-(1-Methylpyrazol-4-yl)furan-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 145085709
3-[1-Methyl-4-(5-methylfuran-2-yl)pyrazol-3-yl]propanoic acid
CID 84143813
1-[5-(1,3-Dimethylpyrazol-4-yl)furan-2-yl]ethanamine
CID 102806873
1-[5-(1,3-Dimethylpyrazol-4-yl)furan-2-yl]propan-1-amine
CID 102806876
[5-(1,3-Dimethylpyrazol-4-yl)furan-2-yl]methanamine
CID 102806882
1-[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-N-methylmethanamine
CID 102806884
1-[5-(3-ethyl-1-methylpyrazol-4-yl)furan-2-yl]-N-methylmethanamine
CID 106888835
[5-(3-Ethyl-1-methylpyrazol-4-yl)furan-2-yl]methanamine
CID 106888840
[5-(1-Methyl-3-propylpyrazol-4-yl)furan-2-yl]methanamine
CID 106888850

Frequently Asked Questions

What is the IUPAC name of 2-[[[[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-hydrazinylmethylidene]amino]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[[[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-hydrazinylmethylidene]amino]methylsulfanyl]acetic acid (CID 123296797) is 2-[[[[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-hydrazinylmethylidene]amino]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[[[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-hydrazinylmethylidene]amino]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[[[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-hydrazinylmethylidene]amino]methylsulfanyl]acetic acid is Cc1nn(C)cc1-c1ccc(C(=NCSCC(=O)O)NN)o1.
What is the InChIKey of 2-[[[[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-hydrazinylmethylidene]amino]methylsulfanyl]acetic acid?
The InChIKey is JSTIPALZUBNFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3S/c1-8-9(5-18(2)17-8)10-3-4-11(21-10)13(16-14)15-7-22-6-12(19)20/h3-5H,6-7,14H2,1-2H3,(H,15,16)(H,19,20).
What are the key properties of 2-[[[[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-hydrazinylmethylidene]amino]methylsulfanyl]acetic acid?
2-[[[[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-hydrazinylmethylidene]amino]methylsulfanyl]acetic acid has a molecular weight of 323.38 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-hydrazinylmethylidene]amino]methylsulfanyl]acetic acid is sourced from PubChem (CID 123296797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).