N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-4-iodo-1-methylpyrazole-5-carboxamide

C13H11F2IN4O4 — CID 19476141

IUPACN-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-4-iodo-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(I)c1C(=O)Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H11F2IN4O4/c1-19-12(10(16)5-17-19)13(21)18-7-2-8(20(22)23)4-9(3-7)24-6-11(14)15/h2-5,11H,6H2,1H3,(H,18,21)
InChIKeyBBFVQAAWSVLHJG-UHFFFAOYSA-N
MW452.16 g/mol
LogP2.83
Rot. Bonds6

About N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-4-iodo-1-methylpyrazole-5-carboxamide

N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-4-iodo-1-methylpyrazole-5-carboxamide (PubChem CID 19476141) has the molecular formula C13H11F2IN4O4 and a molecular weight of 452.16 g/mol. Its IUPAC name is N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-4-iodo-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-4-iodo-1-methylpyrazole-5-carboxamide
PubChem CID19476141
Molecular FormulaC13H11F2IN4O4
Molecular Weight452.16 g/mol
Exact Mass451.98
IUPAC NameN-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-4-iodo-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(I)c1C(=O)Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H11F2IN4O4/c1-19-12(10(16)5-17-19)13(21)18-7-2-8(20(22)23)4-9(3-7)24-6-11(14)15/h2-5,11H,6H2,1H3,(H,18,21)
InChIKeyBBFVQAAWSVLHJG-UHFFFAOYSA-N
XLogP2.83
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.16
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-methylpyrazole-3-carboxamide
CID 19475634
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-methylpyrazole-4-carboxamide
CID 19474596
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19515992
1-[1-[3-(2,2-difluoroethoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19505028
2-(4-chloro-5-methylpyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]propanamide
CID 19533726
4-chloro-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803634
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19529964
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
CID 19518115
2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
CID 19517217
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide
CID 19513942
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19269348
N-(4-ethoxy-2-nitrophenyl)-4-iodo-1-methylpyrazole-5-carboxamide
CID 19476108

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-4-iodo-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-4-iodo-1-methylpyrazole-5-carboxamide (CID 19476141) is N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-4-iodo-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-4-iodo-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-4-iodo-1-methylpyrazole-5-carboxamide is Cn1ncc(I)c1C(=O)Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-4-iodo-1-methylpyrazole-5-carboxamide?
The InChIKey is BBFVQAAWSVLHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2IN4O4/c1-19-12(10(16)5-17-19)13(21)18-7-2-8(20(22)23)4-9(3-7)24-6-11(14)15/h2-5,11H,6H2,1H3,(H,18,21).
What are the key properties of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-4-iodo-1-methylpyrazole-5-carboxamide?
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-4-iodo-1-methylpyrazole-5-carboxamide has a molecular weight of 452.16 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-4-iodo-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 19476141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).