N-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide

C18H14F2N4O4 — CID 49336590

IUPACN-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
SMILESO=C(NCc1cccc(OC(F)F)c1)c1ccn(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C18H14F2N4O4/c19-18(20)28-15-6-1-3-12(9-15)11-21-17(25)16-7-8-23(22-16)13-4-2-5-14(10-13)24(26)27/h1-10,18H,11H2,(H,21,25)
InChIKeyVVNYJSPKNUTLNU-UHFFFAOYSA-N
MW388.33 g/mol
LogP3.31
Rot. Bonds7

About N-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide

N-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide (PubChem CID 49336590) has the molecular formula C18H14F2N4O4 and a molecular weight of 388.33 g/mol. Its IUPAC name is N-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
PubChem CID49336590
Molecular FormulaC18H14F2N4O4
Molecular Weight388.33 g/mol
Exact Mass388.10
IUPAC NameN-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
SMILESO=C(NCc1cccc(OC(F)F)c1)c1ccn(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C18H14F2N4O4/c19-18(20)28-15-6-1-3-12(9-15)11-21-17(25)16-7-8-23(22-16)13-4-2-5-14(10-13)24(26)27/h1-10,18H,11H2,(H,21,25)
InChIKeyVVNYJSPKNUTLNU-UHFFFAOYSA-N
XLogP3.31
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 53.31
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

3-[[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid
CID 75415552
N-(2-amino-2-oxoethyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 60959424
1-(3-nitrophenyl)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]pyrazole-3-carboxamide
CID 38604575
(3-methoxyphenyl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
CID 55667193
N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 49391007
N-[(3-hydroxycyclohexyl)methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 111460182
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55683724
2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 119199289
4-methoxy-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 120703063
1-(3-nitrophenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazole-3-carboxamide
CID 55678999
3-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 119170073
N-[3-(4-bromoanilino)-3-oxopropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55952742

Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide (CID 49336590) is N-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide is O=C(NCc1cccc(OC(F)F)c1)c1ccn(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
The InChIKey is VVNYJSPKNUTLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O4/c19-18(20)28-15-6-1-3-12(9-15)11-21-17(25)16-7-8-23(22-16)13-4-2-5-14(10-13)24(26)27/h1-10,18H,11H2,(H,21,25).
What are the key properties of N-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
N-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide has a molecular weight of 388.33 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 49336590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).