2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-2-oxochromen-7-yl)acetamide

C19H16F3N3O3 — CID 4766517

IUPAC2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-2-oxochromen-7-yl)acetamide
SMILESCc1cc(=O)oc2cc(NC(=O)Cn3nc(C(F)(F)F)cc3C3CC3)ccc12
InChIInChI=1S/C19H16F3N3O3/c1-10-6-18(27)28-15-7-12(4-5-13(10)15)23-17(26)9-25-14(11-2-3-11)8-16(24-25)19(20,21)22/h4-8,11H,2-3,9H2,1H3,(H,23,26)
InChIKeyYHHOHBVNYGETRG-UHFFFAOYSA-N
MW391.35 g/mol
LogP3.83
Rot. Bonds4

About 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-2-oxochromen-7-yl)acetamide

2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-2-oxochromen-7-yl)acetamide (PubChem CID 4766517) has the molecular formula C19H16F3N3O3 and a molecular weight of 391.35 g/mol. Its IUPAC name is 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-2-oxochromen-7-yl)acetamide.

Molecular Properties

Compound Name2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-2-oxochromen-7-yl)acetamide
PubChem CID4766517
Molecular FormulaC19H16F3N3O3
Molecular Weight391.35 g/mol
Exact Mass391.11
IUPAC Name2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-2-oxochromen-7-yl)acetamide
SMILESCc1cc(=O)oc2cc(NC(=O)Cn3nc(C(F)(F)F)cc3C3CC3)ccc12
InChIInChI=1S/C19H16F3N3O3/c1-10-6-18(27)28-15-7-12(4-5-13(10)15)23-17(26)9-25-14(11-2-3-11)8-16(24-25)19(20,21)22/h4-8,11H,2-3,9H2,1H3,(H,23,26)
InChIKeyYHHOHBVNYGETRG-UHFFFAOYSA-N
XLogP3.83
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-2-oxochromen-7-yl)acetamide?
The IUPAC name of 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-2-oxochromen-7-yl)acetamide (CID 4766517) is 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-2-oxochromen-7-yl)acetamide.
What is the SMILES notation for 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-2-oxochromen-7-yl)acetamide?
The canonical SMILES for 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-2-oxochromen-7-yl)acetamide is Cc1cc(=O)oc2cc(NC(=O)Cn3nc(C(F)(F)F)cc3C3CC3)ccc12.
What is the InChIKey of 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-2-oxochromen-7-yl)acetamide?
The InChIKey is YHHOHBVNYGETRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3/c1-10-6-18(27)28-15-7-12(4-5-13(10)15)23-17(26)9-25-14(11-2-3-11)8-16(24-25)19(20,21)22/h4-8,11H,2-3,9H2,1H3,(H,23,26).
What are the key properties of 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-2-oxochromen-7-yl)acetamide?
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-2-oxochromen-7-yl)acetamide has a molecular weight of 391.35 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-2-oxochromen-7-yl)acetamide is sourced from PubChem (CID 4766517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).