2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide

C20H15ClF3N5O4 — CID 19527243

IUPAC2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
SMILESO=C(Cn1nc(C(F)(F)F)c(Cl)c1C1CC1)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H15ClF3N5O4/c21-17-18(11-3-4-11)28(27-19(17)20(22,23)24)10-16(30)26-12-6-13(29(31)32)8-15(7-12)33-14-2-1-5-25-9-14/h1-2,5-9,11H,3-4,10H2,(H,26,30)
InChIKeyZKEBNGSNKSUUFE-UHFFFAOYSA-N
MW481.82 g/mol
LogP5.17
Rot. Bonds7

About 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide

2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide (PubChem CID 19527243) has the molecular formula C20H15ClF3N5O4 and a molecular weight of 481.82 g/mol. Its IUPAC name is 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
PubChem CID19527243
Molecular FormulaC20H15ClF3N5O4
Molecular Weight481.82 g/mol
Exact Mass481.08
IUPAC Name2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
SMILESO=C(Cn1nc(C(F)(F)F)c(Cl)c1C1CC1)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H15ClF3N5O4/c21-17-18(11-3-4-11)28(27-19(17)20(22,23)24)10-16(30)26-12-6-13(29(31)32)8-15(7-12)33-14-2-1-5-25-9-14/h1-2,5-9,11H,3-4,10H2,(H,26,30)
InChIKeyZKEBNGSNKSUUFE-UHFFFAOYSA-N
XLogP5.17
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.82
LogP ≤ 55.17
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
The IUPAC name of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide (CID 19527243) is 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide.
What is the SMILES notation for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
The canonical SMILES for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide is O=C(Cn1nc(C(F)(F)F)c(Cl)c1C1CC1)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
The InChIKey is ZKEBNGSNKSUUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N5O4/c21-17-18(11-3-4-11)28(27-19(17)20(22,23)24)10-16(30)26-12-6-13(29(31)32)8-15(7-12)33-14-2-1-5-25-9-14/h1-2,5-9,11H,3-4,10H2,(H,26,30).
What are the key properties of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide has a molecular weight of 481.82 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide is sourced from PubChem (CID 19527243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).