4-chloro-N-(4-iodophenyl)-1-methyl-3-propylpyrazole-5-carboxamide

C14H15ClIN3O — CID 985907

IUPAC4-chloro-N-(4-iodophenyl)-1-methyl-3-propylpyrazole-5-carboxamide
SMILESCCCc1nn(C)c(C(=O)Nc2ccc(I)cc2)c1Cl
InChIInChI=1S/C14H15ClIN3O/c1-3-4-11-12(15)13(19(2)18-11)14(20)17-10-7-5-9(16)6-8-10/h5-8H,3-4H2,1-2H3,(H,17,20)
InChIKeyILNXJJQHTGROAZ-UHFFFAOYSA-N
MW403.65 g/mol
LogP3.88
Rot. Bonds4

About 4-chloro-N-(4-iodophenyl)-1-methyl-3-propylpyrazole-5-carboxamide

4-chloro-N-(4-iodophenyl)-1-methyl-3-propylpyrazole-5-carboxamide (PubChem CID 985907) has the molecular formula C14H15ClIN3O and a molecular weight of 403.65 g/mol. Its IUPAC name is 4-chloro-N-(4-iodophenyl)-1-methyl-3-propylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(4-iodophenyl)-1-methyl-3-propylpyrazole-5-carboxamide
PubChem CID985907
Molecular FormulaC14H15ClIN3O
Molecular Weight403.65 g/mol
Exact Mass402.99
IUPAC Name4-chloro-N-(4-iodophenyl)-1-methyl-3-propylpyrazole-5-carboxamide
SMILESCCCc1nn(C)c(C(=O)Nc2ccc(I)cc2)c1Cl
InChIInChI=1S/C14H15ClIN3O/c1-3-4-11-12(15)13(19(2)18-11)14(20)17-10-7-5-9(16)6-8-10/h5-8H,3-4H2,1-2H3,(H,17,20)
InChIKeyILNXJJQHTGROAZ-UHFFFAOYSA-N
XLogP3.88
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.65
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chloro-N-(4-iodophenyl)-1-methyl-3-propylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-(4-iodophenyl)-1-methyl-3-propylpyrazole-5-carboxamide (CID 985907) is 4-chloro-N-(4-iodophenyl)-1-methyl-3-propylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-(4-iodophenyl)-1-methyl-3-propylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-(4-iodophenyl)-1-methyl-3-propylpyrazole-5-carboxamide is CCCc1nn(C)c(C(=O)Nc2ccc(I)cc2)c1Cl.
What is the InChIKey of 4-chloro-N-(4-iodophenyl)-1-methyl-3-propylpyrazole-5-carboxamide?
The InChIKey is ILNXJJQHTGROAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClIN3O/c1-3-4-11-12(15)13(19(2)18-11)14(20)17-10-7-5-9(16)6-8-10/h5-8H,3-4H2,1-2H3,(H,17,20).
What are the key properties of 4-chloro-N-(4-iodophenyl)-1-methyl-3-propylpyrazole-5-carboxamide?
4-chloro-N-(4-iodophenyl)-1-methyl-3-propylpyrazole-5-carboxamide has a molecular weight of 403.65 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-iodophenyl)-1-methyl-3-propylpyrazole-5-carboxamide is sourced from PubChem (CID 985907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).