(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

C16H15ClF3N3O3 — CID 39854374

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1[C@@H](C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H15ClF3N3O3/c1-8-13(17)14(16(18,19)20)22-23(8)9(2)15(24)21-6-10-3-4-11-12(5-10)26-7-25-11/h3-5,9H,6-7H2,1-2H3,(H,21,24)/t9-/m0/s1
InChIKeyPLFZNQUFTJCDQG-VIFPVBQESA-N
MW389.76 g/mol
LogP3.47
Rot. Bonds4

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (PubChem CID 39854374) has the molecular formula C16H15ClF3N3O3 and a molecular weight of 389.76 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
PubChem CID39854374
Molecular FormulaC16H15ClF3N3O3
Molecular Weight389.76 g/mol
Exact Mass389.08
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1[C@@H](C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H15ClF3N3O3/c1-8-13(17)14(16(18,19)20)22-23(8)9(2)15(24)21-6-10-3-4-11-12(5-10)26-7-25-11/h3-5,9H,6-7H2,1-2H3,(H,21,24)/t9-/m0/s1
InChIKeyPLFZNQUFTJCDQG-VIFPVBQESA-N
XLogP3.47
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.76
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958888
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 46458820
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide
CID 79202322
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanamide
CID 40789924
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylindazol-1-yl)propanamide
CID 20877626
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3,5-dimethylphenoxy)propanamide
CID 1306650
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 2099243
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide
CID 8717727
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylanilino)propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (CID 39854374) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is Cc1c(Cl)c(C(F)(F)F)nn1[C@@H](C)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The InChIKey is PLFZNQUFTJCDQG-VIFPVBQESA-N. The full InChI is InChI=1S/C16H15ClF3N3O3/c1-8-13(17)14(16(18,19)20)22-23(8)9(2)15(24)21-6-10-3-4-11-12(5-10)26-7-25-11/h3-5,9H,6-7H2,1-2H3,(H,21,24)/t9-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide has a molecular weight of 389.76 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is sourced from PubChem (CID 39854374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).