N-[1-(difluoromethyl)pyrazol-3-yl]-4-iodo-1-methylpyrazole-3-carboxamide

C9H8F2IN5O — CID 3309508

IUPACN-[1-(difluoromethyl)pyrazol-3-yl]-4-iodo-1-methylpyrazole-3-carboxamide
SMILESCn1cc(I)c(C(=O)Nc2ccn(C(F)F)n2)n1
InChIInChI=1S/C9H8F2IN5O/c1-16-4-5(12)7(15-16)8(18)13-6-2-3-17(14-6)9(10)11/h2-4,9H,1H3,(H,13,14,18)
InChIKeyZQYJBADRBAFYLV-UHFFFAOYSA-N
MW367.10 g/mol
LogP1.87
Rot. Bonds3

About N-[1-(difluoromethyl)pyrazol-3-yl]-4-iodo-1-methylpyrazole-3-carboxamide

N-[1-(difluoromethyl)pyrazol-3-yl]-4-iodo-1-methylpyrazole-3-carboxamide (PubChem CID 3309508) has the molecular formula C9H8F2IN5O and a molecular weight of 367.10 g/mol. Its IUPAC name is N-[1-(difluoromethyl)pyrazol-3-yl]-4-iodo-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(difluoromethyl)pyrazol-3-yl]-4-iodo-1-methylpyrazole-3-carboxamide
PubChem CID3309508
Molecular FormulaC9H8F2IN5O
Molecular Weight367.10 g/mol
Exact Mass366.97
IUPAC NameN-[1-(difluoromethyl)pyrazol-3-yl]-4-iodo-1-methylpyrazole-3-carboxamide
SMILESCn1cc(I)c(C(=O)Nc2ccn(C(F)F)n2)n1
InChIInChI=1S/C9H8F2IN5O/c1-16-4-5(12)7(15-16)8(18)13-6-2-3-17(14-6)9(10)11/h2-4,9H,1H3,(H,13,14,18)
InChIKeyZQYJBADRBAFYLV-UHFFFAOYSA-N
XLogP1.87
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.10
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-(difluoromethyl)pyrazol-3-yl]-4-iodo-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[1-(difluoromethyl)pyrazol-3-yl]-4-iodo-1-methylpyrazole-3-carboxamide (CID 3309508) is N-[1-(difluoromethyl)pyrazol-3-yl]-4-iodo-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(difluoromethyl)pyrazol-3-yl]-4-iodo-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[1-(difluoromethyl)pyrazol-3-yl]-4-iodo-1-methylpyrazole-3-carboxamide is Cn1cc(I)c(C(=O)Nc2ccn(C(F)F)n2)n1.
What is the InChIKey of N-[1-(difluoromethyl)pyrazol-3-yl]-4-iodo-1-methylpyrazole-3-carboxamide?
The InChIKey is ZQYJBADRBAFYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2IN5O/c1-16-4-5(12)7(15-16)8(18)13-6-2-3-17(14-6)9(10)11/h2-4,9H,1H3,(H,13,14,18).
What are the key properties of N-[1-(difluoromethyl)pyrazol-3-yl]-4-iodo-1-methylpyrazole-3-carboxamide?
N-[1-(difluoromethyl)pyrazol-3-yl]-4-iodo-1-methylpyrazole-3-carboxamide has a molecular weight of 367.10 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(difluoromethyl)pyrazol-3-yl]-4-iodo-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 3309508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).