1-methyl-4-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide

C18H12F3N5O6 — CID 19264061

IUPAC1-methyl-4-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)Nc2cc(Oc3cccc(C(F)(F)F)c3)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C18H12F3N5O6/c1-24-9-15(26(30)31)16(23-24)17(27)22-11-6-12(25(28)29)8-14(7-11)32-13-4-2-3-10(5-13)18(19,20)21/h2-9H,1H3,(H,22,27)
InChIKeyYAJKRWLFSOCERQ-UHFFFAOYSA-N
MW451.32 g/mol
LogP4.30
Rot. Bonds6

About 1-methyl-4-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide

1-methyl-4-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide (PubChem CID 19264061) has the molecular formula C18H12F3N5O6 and a molecular weight of 451.32 g/mol. Its IUPAC name is 1-methyl-4-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-4-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide
PubChem CID19264061
Molecular FormulaC18H12F3N5O6
Molecular Weight451.32 g/mol
Exact Mass451.07
IUPAC Name1-methyl-4-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)Nc2cc(Oc3cccc(C(F)(F)F)c3)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C18H12F3N5O6/c1-24-9-15(26(30)31)16(23-24)17(27)22-11-6-12(25(28)29)8-14(7-11)32-13-4-2-3-10(5-13)18(19,20)21/h2-9H,1H3,(H,22,27)
InChIKeyYAJKRWLFSOCERQ-UHFFFAOYSA-N
XLogP4.30
TPSA142.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-methyl-4-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide (CID 19264061) is 1-methyl-4-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-4-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-4-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide is Cn1cc([N+](=O)[O-])c(C(=O)Nc2cc(Oc3cccc(C(F)(F)F)c3)cc([N+](=O)[O-])c2)n1.
What is the InChIKey of 1-methyl-4-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide?
The InChIKey is YAJKRWLFSOCERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5O6/c1-24-9-15(26(30)31)16(23-24)17(27)22-11-6-12(25(28)29)8-14(7-11)32-13-4-2-3-10(5-13)18(19,20)21/h2-9H,1H3,(H,22,27).
What are the key properties of 1-methyl-4-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide?
1-methyl-4-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide has a molecular weight of 451.32 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19264061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).