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

C19H15F3N4O5 — CID 19269348

IUPACN-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1)c1ccn(COc2ccc(F)cc2)n1
InChIInChI=1S/C19H15F3N4O5/c20-12-1-3-15(4-2-12)31-11-25-6-5-17(24-25)19(27)23-13-7-14(26(28)29)9-16(8-13)30-10-18(21)22/h1-9,18H,10-11H2,(H,23,27)
InChIKeyHWYUUJRSLJVOOJ-UHFFFAOYSA-N
MW436.35 g/mol
LogP3.86
Rot. Bonds9

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

N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19269348) has the molecular formula C19H15F3N4O5 and a molecular weight of 436.35 g/mol. Its IUPAC name is N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19269348
Molecular FormulaC19H15F3N4O5
Molecular Weight436.35 g/mol
Exact Mass436.10
IUPAC NameN-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1)c1ccn(COc2ccc(F)cc2)n1
InChIInChI=1S/C19H15F3N4O5/c20-12-1-3-15(4-2-12)31-11-25-6-5-17(24-25)19(27)23-13-7-14(26(28)29)9-16(8-13)30-10-18(21)22/h1-9,18H,10-11H2,(H,23,27)
InChIKeyHWYUUJRSLJVOOJ-UHFFFAOYSA-N
XLogP3.86
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 53.86
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-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19279984
N-(3-methoxy-5-nitrophenyl)-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271102
1-[(4-bromophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19272375
1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19268738
N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271137
N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271269
1-[(4-methoxyphenoxy)methyl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)pyrazole-3-carboxamide
CID 19273282
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19275361
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276883
1-[(2,6-dichlorophenoxy)methyl]-N-(3-methoxy-5-nitrophenyl)pyrazole-3-carboxamide
CID 19269901
N-(3-methoxy-5-nitrophenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274018
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19276826

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide (CID 19269348) is N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide is O=C(Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1)c1ccn(COc2ccc(F)cc2)n1.
What is the InChIKey of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is HWYUUJRSLJVOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O5/c20-12-1-3-15(4-2-12)31-11-25-6-5-17(24-25)19(27)23-13-7-14(26(28)29)9-16(8-13)30-10-18(21)22/h1-9,18H,10-11H2,(H,23,27).
What are the key properties of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide?
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 436.35 g/mol, XLogP of 3.86, 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-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19269348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).