N-tert-butyl-4-iodo-1-methylpyrazole-5-carboxamide

C9H14IN3O — CID 19577504

IUPACN-tert-butyl-4-iodo-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(I)c1C(=O)NC(C)(C)C
InChIInChI=1S/C9H14IN3O/c1-9(2,3)12-8(14)7-6(10)5-11-13(7)4/h5H,1-4H3,(H,12,14)
InChIKeyCUDRMIFWSXNDRZ-UHFFFAOYSA-N
MW307.14 g/mol
LogP1.55
Rot. Bonds1

About N-tert-butyl-4-iodo-1-methylpyrazole-5-carboxamide

N-tert-butyl-4-iodo-1-methylpyrazole-5-carboxamide (PubChem CID 19577504) has the molecular formula C9H14IN3O and a molecular weight of 307.14 g/mol. Its IUPAC name is N-tert-butyl-4-iodo-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-iodo-1-methylpyrazole-5-carboxamide
PubChem CID19577504
Molecular FormulaC9H14IN3O
Molecular Weight307.14 g/mol
Exact Mass307.02
IUPAC NameN-tert-butyl-4-iodo-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(I)c1C(=O)NC(C)(C)C
InChIInChI=1S/C9H14IN3O/c1-9(2,3)12-8(14)7-6(10)5-11-13(7)4/h5H,1-4H3,(H,12,14)
InChIKeyCUDRMIFWSXNDRZ-UHFFFAOYSA-N
XLogP1.55
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.14
LogP ≤ 51.55
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 N-tert-butyl-4-iodo-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-tert-butyl-4-iodo-1-methylpyrazole-5-carboxamide (CID 19577504) is N-tert-butyl-4-iodo-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-tert-butyl-4-iodo-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-tert-butyl-4-iodo-1-methylpyrazole-5-carboxamide is Cn1ncc(I)c1C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-4-iodo-1-methylpyrazole-5-carboxamide?
The InChIKey is CUDRMIFWSXNDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN3O/c1-9(2,3)12-8(14)7-6(10)5-11-13(7)4/h5H,1-4H3,(H,12,14).
What are the key properties of N-tert-butyl-4-iodo-1-methylpyrazole-5-carboxamide?
N-tert-butyl-4-iodo-1-methylpyrazole-5-carboxamide has a molecular weight of 307.14 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-iodo-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 19577504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).