N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide

C19H14F4N4O5 — CID 19279984

IUPACN-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1)c1ccn(COc2ccc(F)cc2F)n1
InChIInChI=1S/C19H14F4N4O5/c20-11-1-2-17(15(21)5-11)32-10-26-4-3-16(25-26)19(28)24-12-6-13(27(29)30)8-14(7-12)31-9-18(22)23/h1-8,18H,9-10H2,(H,24,28)
InChIKeyRIZMYZIGTYVQDS-UHFFFAOYSA-N
MW454.34 g/mol
LogP4.00
Rot. Bonds9

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

N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19279984) has the molecular formula C19H14F4N4O5 and a molecular weight of 454.34 g/mol. Its IUPAC name is N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19279984
Molecular FormulaC19H14F4N4O5
Molecular Weight454.34 g/mol
Exact Mass454.09
IUPAC NameN-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1)c1ccn(COc2ccc(F)cc2F)n1
InChIInChI=1S/C19H14F4N4O5/c20-11-1-2-17(15(21)5-11)32-10-26-4-3-16(25-26)19(28)24-12-6-13(27(29)30)8-14(7-12)31-9-18(22)23/h1-8,18H,9-10H2,(H,24,28)
InChIKeyRIZMYZIGTYVQDS-UHFFFAOYSA-N
XLogP4.00
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.34
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19269348
1-[(2,4-difluorophenoxy)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide
CID 19279998
1-[(5-fluoro-2-nitrophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
CID 19280562
1-[(4-chloro-2-methylphenoxy)methyl]-N-[3-(4-chlorophenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19277764
N-(3-methoxy-5-nitrophenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274018
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276883
1-[(2,4-difluorophenoxy)methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
CID 19279881
1-[(4-chloro-2-methylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19277781
1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carbohydrazide
CID 19618706
N-(3-methoxy-5-nitrophenyl)-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271102
N-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19280073
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19280074

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide (CID 19279984) is N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide is O=C(Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1)c1ccn(COc2ccc(F)cc2F)n1.
What is the InChIKey of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is RIZMYZIGTYVQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N4O5/c20-11-1-2-17(15(21)5-11)32-10-26-4-3-16(25-26)19(28)24-12-6-13(27(29)30)8-14(7-12)31-9-18(22)23/h1-8,18H,9-10H2,(H,24,28).
What are the key properties of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide?
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 454.34 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19279984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).