1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-fluorophenyl]pyrazole-3-carboxylic acid

C13H10FN5O2S — CID 169363797

IUPAC1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-fluorophenyl]pyrazole-3-carboxylic acid
SMILESCS/C(=N\c1ccc(-n2ccc(C(=O)O)n2)c(F)c1)NC#N
InChIInChI=1S/C13H10FN5O2S/c1-22-13(16-7-15)17-8-2-3-11(9(14)6-8)19-5-4-10(18-19)12(20)21/h2-6H,1H3,(H,16,17)(H,20,21)
InChIKeyHFIDXNSZNXPIDM-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.13
Rot. Bonds3

About 1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-fluorophenyl]pyrazole-3-carboxylic acid

1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-fluorophenyl]pyrazole-3-carboxylic acid (PubChem CID 169363797) has the molecular formula C13H10FN5O2S and a molecular weight of 319.32 g/mol. Its IUPAC name is 1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-fluorophenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-fluorophenyl]pyrazole-3-carboxylic acid
PubChem CID169363797
Molecular FormulaC13H10FN5O2S
Molecular Weight319.32 g/mol
Exact Mass319.05
IUPAC Name1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-fluorophenyl]pyrazole-3-carboxylic acid
SMILESCS/C(=N\c1ccc(-n2ccc(C(=O)O)n2)c(F)c1)NC#N
InChIInChI=1S/C13H10FN5O2S/c1-22-13(16-7-15)17-8-2-3-11(9(14)6-8)19-5-4-10(18-19)12(20)21/h2-6H,1H3,(H,16,17)(H,20,21)
InChIKeyHFIDXNSZNXPIDM-UHFFFAOYSA-N
XLogP2.13
TPSA103.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-fluorophenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-fluorophenyl]pyrazole-3-carboxylic acid (CID 169363797) is 1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-fluorophenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-fluorophenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-fluorophenyl]pyrazole-3-carboxylic acid is CS/C(=N\c1ccc(-n2ccc(C(=O)O)n2)c(F)c1)NC#N.
What is the InChIKey of 1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-fluorophenyl]pyrazole-3-carboxylic acid?
The InChIKey is HFIDXNSZNXPIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN5O2S/c1-22-13(16-7-15)17-8-2-3-11(9(14)6-8)19-5-4-10(18-19)12(20)21/h2-6H,1H3,(H,16,17)(H,20,21).
What are the key properties of 1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-fluorophenyl]pyrazole-3-carboxylic acid?
1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-fluorophenyl]pyrazole-3-carboxylic acid has a molecular weight of 319.32 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-fluorophenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 169363797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).