(3R)-N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H18F3N3O3 — CID 97417273

IUPAC(3R)-N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCCn1nc(C(F)(F)F)cc1C1CC1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C18H18F3N3O3/c19-18(20,21)16-9-12(11-5-6-11)24(23-16)8-7-22-17(25)15-10-26-13-3-1-2-4-14(13)27-15/h1-4,9,11,15H,5-8,10H2,(H,22,25)/t15-/m1/s1
InChIKeyHISMOJGFCGNCQS-OAHLLOKOSA-N
MW381.35 g/mol
LogP2.74
Rot. Bonds5

About (3R)-N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 97417273) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is (3R)-N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID97417273
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name(3R)-N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCCn1nc(C(F)(F)F)cc1C1CC1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C18H18F3N3O3/c19-18(20,21)16-9-12(11-5-6-11)24(23-16)8-7-22-17(25)15-10-26-13-3-1-2-4-14(13)27-15/h1-4,9,11,15H,5-8,10H2,(H,22,25)/t15-/m1/s1
InChIKeyHISMOJGFCGNCQS-OAHLLOKOSA-N
XLogP2.74
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2,6-difluorobenzamide
CID 121139543
N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2-oxochromene-3-carboxamide
CID 71807757
1-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-(2-methoxyethyl)urea
CID 71807788
(3S)-N-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 124875896
N-(2-cyclopentylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 133161839
N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2-(3-methoxyphenyl)acetamide
CID 121139555
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide
CID 19563954
N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62664381
N-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 115319686
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl chloride
CID 19620718
2-(4-chlorophenoxy)-N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide
CID 121139594
1-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 71807793

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 97417273) is (3R)-N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NCCn1nc(C(F)(F)F)cc1C1CC1)[C@H]1COc2ccccc2O1.
What is the InChIKey of (3R)-N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is HISMOJGFCGNCQS-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c19-18(20,21)16-9-12(11-5-6-11)24(23-16)8-7-22-17(25)15-10-26-13-3-1-2-4-14(13)27-15/h1-4,9,11,15H,5-8,10H2,(H,22,25)/t15-/m1/s1.
What are the key properties of (3R)-N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 381.35 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 97417273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).