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

C13H12F2N4O4 — CID 19474596

IUPACN-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2cc(OCC(F)F)cc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C13H12F2N4O4/c1-18-6-8(5-16-18)13(20)17-9-2-10(19(21)22)4-11(3-9)23-7-12(14)15/h2-6,12H,7H2,1H3,(H,17,20)
InChIKeyXJFYNVPZKGUSSK-UHFFFAOYSA-N
MW326.26 g/mol
LogP2.22
Rot. Bonds6

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

N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-methylpyrazole-4-carboxamide (PubChem CID 19474596) has the molecular formula C13H12F2N4O4 and a molecular weight of 326.26 g/mol. Its IUPAC name is N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-methylpyrazole-4-carboxamide
PubChem CID19474596
Molecular FormulaC13H12F2N4O4
Molecular Weight326.26 g/mol
Exact Mass326.08
IUPAC NameN-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2cc(OCC(F)F)cc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C13H12F2N4O4/c1-18-6-8(5-16-18)13(20)17-9-2-10(19(21)22)4-11(3-9)23-7-12(14)15/h2-6,12H,7H2,1H3,(H,17,20)
InChIKeyXJFYNVPZKGUSSK-UHFFFAOYSA-N
XLogP2.22
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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]-4-iodo-1-methylpyrazole-5-carboxamide
CID 19476141
1-[1-[3-(2,2-difluoroethoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19505028
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19515992
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-1-methylpyrazole-4-carboxamide
CID 19474688
2-(4-chloro-5-methylpyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]propanamide
CID 19533726
2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
CID 19517217
4-chloro-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803634
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19457761
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
CID 19518115
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528262
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide
CID 19513942

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-methylpyrazole-4-carboxamide (CID 19474596) is N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)Nc2cc(OCC(F)F)cc([N+](=O)[O-])c2)cn1.
What is the InChIKey of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is XJFYNVPZKGUSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N4O4/c1-18-6-8(5-16-18)13(20)17-9-2-10(19(21)22)4-11(3-9)23-7-12(14)15/h2-6,12H,7H2,1H3,(H,17,20).
What are the key properties of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-methylpyrazole-4-carboxamide?
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 326.26 g/mol, XLogP of 2.22, 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]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 19474596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).