4-iodo-1-methyl-N-(4-methyl-2-oxochromen-7-yl)pyrazole-5-carboxamide

C15H12IN3O3 — CID 4772643

IUPAC4-iodo-1-methyl-N-(4-methyl-2-oxochromen-7-yl)pyrazole-5-carboxamide
SMILESCc1cc(=O)oc2cc(NC(=O)c3c(I)cnn3C)ccc12
InChIInChI=1S/C15H12IN3O3/c1-8-5-13(20)22-12-6-9(3-4-10(8)12)18-15(21)14-11(16)7-17-19(14)2/h3-7H,1-2H3,(H,18,21)
InChIKeyGJEQOPBXTLRVNT-UHFFFAOYSA-N
MW409.18 g/mol
LogP2.69
Rot. Bonds2

About 4-iodo-1-methyl-N-(4-methyl-2-oxochromen-7-yl)pyrazole-5-carboxamide

4-iodo-1-methyl-N-(4-methyl-2-oxochromen-7-yl)pyrazole-5-carboxamide (PubChem CID 4772643) has the molecular formula C15H12IN3O3 and a molecular weight of 409.18 g/mol. Its IUPAC name is 4-iodo-1-methyl-N-(4-methyl-2-oxochromen-7-yl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-iodo-1-methyl-N-(4-methyl-2-oxochromen-7-yl)pyrazole-5-carboxamide
PubChem CID4772643
Molecular FormulaC15H12IN3O3
Molecular Weight409.18 g/mol
Exact Mass408.99
IUPAC Name4-iodo-1-methyl-N-(4-methyl-2-oxochromen-7-yl)pyrazole-5-carboxamide
SMILESCc1cc(=O)oc2cc(NC(=O)c3c(I)cnn3C)ccc12
InChIInChI=1S/C15H12IN3O3/c1-8-5-13(20)22-12-6-9(3-4-10(8)12)18-15(21)14-11(16)7-17-19(14)2/h3-7H,1-2H3,(H,18,21)
InChIKeyGJEQOPBXTLRVNT-UHFFFAOYSA-N
XLogP2.69
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.18
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-methyl-N-(4-methyl-2-oxochromen-7-yl)pyrazole-5-carboxamide?
The IUPAC name of 4-iodo-1-methyl-N-(4-methyl-2-oxochromen-7-yl)pyrazole-5-carboxamide (CID 4772643) is 4-iodo-1-methyl-N-(4-methyl-2-oxochromen-7-yl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-iodo-1-methyl-N-(4-methyl-2-oxochromen-7-yl)pyrazole-5-carboxamide?
The canonical SMILES for 4-iodo-1-methyl-N-(4-methyl-2-oxochromen-7-yl)pyrazole-5-carboxamide is Cc1cc(=O)oc2cc(NC(=O)c3c(I)cnn3C)ccc12.
What is the InChIKey of 4-iodo-1-methyl-N-(4-methyl-2-oxochromen-7-yl)pyrazole-5-carboxamide?
The InChIKey is GJEQOPBXTLRVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12IN3O3/c1-8-5-13(20)22-12-6-9(3-4-10(8)12)18-15(21)14-11(16)7-17-19(14)2/h3-7H,1-2H3,(H,18,21).
What are the key properties of 4-iodo-1-methyl-N-(4-methyl-2-oxochromen-7-yl)pyrazole-5-carboxamide?
4-iodo-1-methyl-N-(4-methyl-2-oxochromen-7-yl)pyrazole-5-carboxamide has a molecular weight of 409.18 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-methyl-N-(4-methyl-2-oxochromen-7-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 4772643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).