2-(4-chloropyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide

C19H14ClF3N4O4 — CID 19538644

IUPAC2-(4-chloropyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide
SMILESCC(C(=O)Nc1cc(Oc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1)n1cc(Cl)cn1
InChIInChI=1S/C19H14ClF3N4O4/c1-11(26-10-13(20)9-24-26)18(28)25-14-6-15(27(29)30)8-17(7-14)31-16-4-2-3-12(5-16)19(21,22)23/h2-11H,1H3,(H,25,28)
InChIKeyLTZGLFKPTOUHBL-UHFFFAOYSA-N
MW454.79 g/mol
LogP5.46
Rot. Bonds6

About 2-(4-chloropyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide

2-(4-chloropyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide (PubChem CID 19538644) has the molecular formula C19H14ClF3N4O4 and a molecular weight of 454.79 g/mol. Its IUPAC name is 2-(4-chloropyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide.

Molecular Properties

Compound Name2-(4-chloropyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide
PubChem CID19538644
Molecular FormulaC19H14ClF3N4O4
Molecular Weight454.79 g/mol
Exact Mass454.07
IUPAC Name2-(4-chloropyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide
SMILESCC(C(=O)Nc1cc(Oc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1)n1cc(Cl)cn1
InChIInChI=1S/C19H14ClF3N4O4/c1-11(26-10-13(20)9-24-26)18(28)25-14-6-15(27(29)30)8-17(7-14)31-16-4-2-3-12(5-16)19(21,22)23/h2-11H,1H3,(H,25,28)
InChIKeyLTZGLFKPTOUHBL-UHFFFAOYSA-N
XLogP5.46
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.79
LogP ≤ 55.46
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

2-(4-bromopyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide
CID 19537723
2-(4-bromo-5-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide
CID 19535598
2-(4-bromopyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]butanamide
CID 19551489
2-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 4915850
1-[1-[3-(4-chloro-3-methylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19505016
2-(4-chloro-3-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
CID 19521161
N-[3-(2-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)propanamide
CID 19528845
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide
CID 19531914
5-[(4-nitropyrazol-1-yl)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide
CID 19460940
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-2-(4-methylpyrazol-1-yl)propanamide
CID 19534540
5-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazole-3-carboxamide
CID 135803268
2-(4-bromopyrazol-1-yl)-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]propanamide
CID 19537697

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloropyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide?
The IUPAC name of 2-(4-chloropyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide (CID 19538644) is 2-(4-chloropyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide.
What is the SMILES notation for 2-(4-chloropyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide?
The canonical SMILES for 2-(4-chloropyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide is CC(C(=O)Nc1cc(Oc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1)n1cc(Cl)cn1.
What is the InChIKey of 2-(4-chloropyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide?
The InChIKey is LTZGLFKPTOUHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4O4/c1-11(26-10-13(20)9-24-26)18(28)25-14-6-15(27(29)30)8-17(7-14)31-16-4-2-3-12(5-16)19(21,22)23/h2-11H,1H3,(H,25,28).
What are the key properties of 2-(4-chloropyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide?
2-(4-chloropyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide has a molecular weight of 454.79 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloropyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide is sourced from PubChem (CID 19538644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).