4-cyano-5-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-1-phenylpyrazole-3-carboxylic acid

C16H10IN3O2 — CID 163963108

IUPAC4-cyano-5-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-1-phenylpyrazole-3-carboxylic acid
SMILESN#Cc1c(C(=O)O)nn(-c2ccccc2)c1C1=CC=IC=C1
InChIInChI=1S/C16H10IN3O2/c18-10-13-14(16(21)22)19-20(12-4-2-1-3-5-12)15(13)11-6-8-17-9-7-11/h1-9H,(H,21,22)
InChIKeySJFRYGRSUAWYOZ-UHFFFAOYSA-N
MW403.18 g/mol
LogP3.13
Rot. Bonds3

About 4-cyano-5-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-1-phenylpyrazole-3-carboxylic acid

4-cyano-5-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-1-phenylpyrazole-3-carboxylic acid (PubChem CID 163963108) has the molecular formula C16H10IN3O2 and a molecular weight of 403.18 g/mol. Its IUPAC name is 4-cyano-5-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-1-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-cyano-5-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-1-phenylpyrazole-3-carboxylic acid
PubChem CID163963108
Molecular FormulaC16H10IN3O2
Molecular Weight403.18 g/mol
Exact Mass402.98
IUPAC Name4-cyano-5-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-1-phenylpyrazole-3-carboxylic acid
SMILESN#Cc1c(C(=O)O)nn(-c2ccccc2)c1C1=CC=IC=C1
InChIInChI=1S/C16H10IN3O2/c18-10-13-14(16(21)22)19-20(12-4-2-1-3-5-12)15(13)11-6-8-17-9-7-11/h1-9H,(H,21,22)
InChIKeySJFRYGRSUAWYOZ-UHFFFAOYSA-N
XLogP3.13
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.18
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-5-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-1-phenylpyrazole-3-carboxylic acid?
The IUPAC name of 4-cyano-5-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-1-phenylpyrazole-3-carboxylic acid (CID 163963108) is 4-cyano-5-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-1-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-cyano-5-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-1-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-cyano-5-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-1-phenylpyrazole-3-carboxylic acid is N#Cc1c(C(=O)O)nn(-c2ccccc2)c1C1=CC=IC=C1.
What is the InChIKey of 4-cyano-5-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-1-phenylpyrazole-3-carboxylic acid?
The InChIKey is SJFRYGRSUAWYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10IN3O2/c18-10-13-14(16(21)22)19-20(12-4-2-1-3-5-12)15(13)11-6-8-17-9-7-11/h1-9H,(H,21,22).
What are the key properties of 4-cyano-5-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-1-phenylpyrazole-3-carboxylic acid?
4-cyano-5-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-1-phenylpyrazole-3-carboxylic acid has a molecular weight of 403.18 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-5-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-1-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 163963108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).