5-amino-1-methyl-3-phenylpyrazole-4-carbothialdehyde

C11H11N3S — CID 15163312

IUPAC5-amino-1-methyl-3-phenylpyrazole-4-carbothialdehyde
SMILESCn1nc(-c2ccccc2)c(C=S)c1N
InChIInChI=1S/C11H11N3S/c1-14-11(12)9(7-15)10(13-14)8-5-3-2-4-6-8/h2-7H,12H2,1H3
InChIKeyCNQRFADXYMCTRN-UHFFFAOYSA-N
MW217.30 g/mol
LogP2.02
Rot. Bonds2

About 5-amino-1-methyl-3-phenylpyrazole-4-carbothialdehyde

5-amino-1-methyl-3-phenylpyrazole-4-carbothialdehyde (PubChem CID 15163312) has the molecular formula C11H11N3S and a molecular weight of 217.30 g/mol. Its IUPAC name is 5-amino-1-methyl-3-phenylpyrazole-4-carbothialdehyde.

Molecular Properties

Compound Name5-amino-1-methyl-3-phenylpyrazole-4-carbothialdehyde
PubChem CID15163312
Molecular FormulaC11H11N3S
Molecular Weight217.30 g/mol
Exact Mass217.07
IUPAC Name5-amino-1-methyl-3-phenylpyrazole-4-carbothialdehyde
SMILESCn1nc(-c2ccccc2)c(C=S)c1N
InChIInChI=1S/C11H11N3S/c1-14-11(12)9(7-15)10(13-14)8-5-3-2-4-6-8/h2-7H,12H2,1H3
InChIKeyCNQRFADXYMCTRN-UHFFFAOYSA-N
XLogP2.02
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.30
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-methyl-3-phenylpyrazole-4-carbothialdehyde?
The IUPAC name of 5-amino-1-methyl-3-phenylpyrazole-4-carbothialdehyde (CID 15163312) is 5-amino-1-methyl-3-phenylpyrazole-4-carbothialdehyde.
What is the SMILES notation for 5-amino-1-methyl-3-phenylpyrazole-4-carbothialdehyde?
The canonical SMILES for 5-amino-1-methyl-3-phenylpyrazole-4-carbothialdehyde is Cn1nc(-c2ccccc2)c(C=S)c1N.
What is the InChIKey of 5-amino-1-methyl-3-phenylpyrazole-4-carbothialdehyde?
The InChIKey is CNQRFADXYMCTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3S/c1-14-11(12)9(7-15)10(13-14)8-5-3-2-4-6-8/h2-7H,12H2,1H3.
What are the key properties of 5-amino-1-methyl-3-phenylpyrazole-4-carbothialdehyde?
5-amino-1-methyl-3-phenylpyrazole-4-carbothialdehyde has a molecular weight of 217.30 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-methyl-3-phenylpyrazole-4-carbothialdehyde is sourced from PubChem (CID 15163312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).