[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-(8H-[1,3]dioxolo[4,5-e][2,1]benzoxazol-6-yl)methanone

C20H13ClF3N3O4 — CID 142428906

IUPAC[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-(8H-[1,3]dioxolo[4,5-e][2,1]benzoxazol-6-yl)methanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1-c1cccc(C(=O)N2OCc3c2ccc2c3OCO2)c1
InChIInChI=1S/C20H13ClF3N3O4/c1-10-16(21)18(20(22,23)24)25-26(10)12-4-2-3-11(7-12)19(28)27-14-5-6-15-17(30-9-29-15)13(14)8-31-27/h2-7H,8-9H2,1H3
InChIKeyBXGJPPLABBSXIH-UHFFFAOYSA-N
MW451.79 g/mol
LogP4.67
Rot. Bonds2

About [3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-(8H-[1,3]dioxolo[4,5-e][2,1]benzoxazol-6-yl)methanone

[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-(8H-[1,3]dioxolo[4,5-e][2,1]benzoxazol-6-yl)methanone (PubChem CID 142428906) has the molecular formula C20H13ClF3N3O4 and a molecular weight of 451.79 g/mol. Its IUPAC name is [3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-(8H-[1,3]dioxolo[4,5-e][2,1]benzoxazol-6-yl)methanone.

Molecular Properties

Compound Name[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-(8H-[1,3]dioxolo[4,5-e][2,1]benzoxazol-6-yl)methanone
PubChem CID142428906
Molecular FormulaC20H13ClF3N3O4
Molecular Weight451.79 g/mol
Exact Mass451.05
IUPAC Name[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-(8H-[1,3]dioxolo[4,5-e][2,1]benzoxazol-6-yl)methanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1-c1cccc(C(=O)N2OCc3c2ccc2c3OCO2)c1
InChIInChI=1S/C20H13ClF3N3O4/c1-10-16(21)18(20(22,23)24)25-26(10)12-4-2-3-11(7-12)19(28)27-14-5-6-15-17(30-9-29-15)13(14)8-31-27/h2-7H,8-9H2,1H3
InChIKeyBXGJPPLABBSXIH-UHFFFAOYSA-N
XLogP4.67
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.79
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-(8H-[1,3]dioxolo[4,5-e][2,1]benzoxazol-6-yl)methanone with MolForge

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Related Compounds

N-[4-(chloromethyl)-1,3-benzodioxol-5-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide
CID 142428958
N-(1,3-benzodioxol-5-yl)-3-[4-cyclopropyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide
CID 135330908
N-(1,3-benzodioxol-5-yl)-3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 135330794
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-(chloromethyl)-1,3-benzodioxol-5-yl]-N-methylbenzamide
CID 158120747
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-(hydroxymethyl)-1,3-benzodioxol-5-yl]-N-methylbenzamide
CID 158120749
1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-methylpyrazole-3-carboxylic acid
CID 142429076
ethyl 4-[[2-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate
CID 142429144
N-(1,3-benzodioxol-5-yl)-N-methyl-3-[5-methyl-6-oxo-3-(trifluoromethyl)-4,7-dihydropyrazolo[4,3-c]pyridin-1-yl]benzamide
CID 155051086
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 39854374
3-[4-chloro-5-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 142429099
N-(1,3-benzodioxol-5-yl)-3-[11-(2,2-dimethylpropanoyl)-3-(trifluoromethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]-N-methylbenzamide
CID 153306424
1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 135330853

Frequently Asked Questions

What is the IUPAC name of [3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-(8H-[1,3]dioxolo[4,5-e][2,1]benzoxazol-6-yl)methanone?
The IUPAC name of [3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-(8H-[1,3]dioxolo[4,5-e][2,1]benzoxazol-6-yl)methanone (CID 142428906) is [3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-(8H-[1,3]dioxolo[4,5-e][2,1]benzoxazol-6-yl)methanone.
What is the SMILES notation for [3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-(8H-[1,3]dioxolo[4,5-e][2,1]benzoxazol-6-yl)methanone?
The canonical SMILES for [3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-(8H-[1,3]dioxolo[4,5-e][2,1]benzoxazol-6-yl)methanone is Cc1c(Cl)c(C(F)(F)F)nn1-c1cccc(C(=O)N2OCc3c2ccc2c3OCO2)c1.
What is the InChIKey of [3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-(8H-[1,3]dioxolo[4,5-e][2,1]benzoxazol-6-yl)methanone?
The InChIKey is BXGJPPLABBSXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3O4/c1-10-16(21)18(20(22,23)24)25-26(10)12-4-2-3-11(7-12)19(28)27-14-5-6-15-17(30-9-29-15)13(14)8-31-27/h2-7H,8-9H2,1H3.
What are the key properties of [3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-(8H-[1,3]dioxolo[4,5-e][2,1]benzoxazol-6-yl)methanone?
[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-(8H-[1,3]dioxolo[4,5-e][2,1]benzoxazol-6-yl)methanone has a molecular weight of 451.79 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-(8H-[1,3]dioxolo[4,5-e][2,1]benzoxazol-6-yl)methanone is sourced from PubChem (CID 142428906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).