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

C18H14F3N5O4 — CID 19522034

IUPAC2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
SMILESCc1cc(C(F)(F)F)n(CC(=O)Nc2cc(Oc3cccnc3)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C18H14F3N5O4/c1-11-5-16(18(19,20)21)25(24-11)10-17(27)23-12-6-13(26(28)29)8-15(7-12)30-14-3-2-4-22-9-14/h2-9H,10H2,1H3,(H,23,27)
InChIKeyDKRCMKVUPYQAMO-UHFFFAOYSA-N
MW421.34 g/mol
LogP3.94
Rot. Bonds6

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

2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide (PubChem CID 19522034) has the molecular formula C18H14F3N5O4 and a molecular weight of 421.34 g/mol. Its IUPAC name is 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
PubChem CID19522034
Molecular FormulaC18H14F3N5O4
Molecular Weight421.34 g/mol
Exact Mass421.10
IUPAC Name2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
SMILESCc1cc(C(F)(F)F)n(CC(=O)Nc2cc(Oc3cccnc3)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C18H14F3N5O4/c1-11-5-16(18(19,20)21)25(24-11)10-17(27)23-12-6-13(26(28)29)8-15(7-12)30-14-3-2-4-22-9-14/h2-9H,10H2,1H3,(H,23,27)
InChIKeyDKRCMKVUPYQAMO-UHFFFAOYSA-N
XLogP3.94
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 53.94
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'}

Analyze 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
The IUPAC name of 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide (CID 19522034) is 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide.
What is the SMILES notation for 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
The canonical SMILES for 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide is Cc1cc(C(F)(F)F)n(CC(=O)Nc2cc(Oc3cccnc3)cc([N+](=O)[O-])c2)n1.
What is the InChIKey of 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
The InChIKey is DKRCMKVUPYQAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O4/c1-11-5-16(18(19,20)21)25(24-11)10-17(27)23-12-6-13(26(28)29)8-15(7-12)30-14-3-2-4-22-9-14/h2-9H,10H2,1H3,(H,23,27).
What are the key properties of 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide has a molecular weight of 421.34 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide is sourced from PubChem (CID 19522034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).