N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-3-(4-methylpyrazol-1-yl)propanamide

C17H21N3O3 — CID 99637161

IUPACN-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-3-(4-methylpyrazol-1-yl)propanamide
SMILESCC[C@@]1(C)Oc2ccc(NC(=O)CCn3cc(C)cn3)cc2O1
InChIInChI=1S/C17H21N3O3/c1-4-17(3)22-14-6-5-13(9-15(14)23-17)19-16(21)7-8-20-11-12(2)10-18-20/h5-6,9-11H,4,7-8H2,1-3H3,(H,19,21)/t17-/m0/s1
InChIKeyNFHRVFUAXUKUPM-KRWDZBQOSA-N
MW315.37 g/mol
LogP3.12
Rot. Bonds5

About N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-3-(4-methylpyrazol-1-yl)propanamide

N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-3-(4-methylpyrazol-1-yl)propanamide (PubChem CID 99637161) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-3-(4-methylpyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-3-(4-methylpyrazol-1-yl)propanamide
PubChem CID99637161
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC NameN-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-3-(4-methylpyrazol-1-yl)propanamide
SMILESCC[C@@]1(C)Oc2ccc(NC(=O)CCn3cc(C)cn3)cc2O1
InChIInChI=1S/C17H21N3O3/c1-4-17(3)22-14-6-5-13(9-15(14)23-17)19-16(21)7-8-20-11-12(2)10-18-20/h5-6,9-11H,4,7-8H2,1-3H3,(H,19,21)/t17-/m0/s1
InChIKeyNFHRVFUAXUKUPM-KRWDZBQOSA-N
XLogP3.12
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-aminophenyl)-3-(4-methylpyrazol-1-yl)propanamide
CID 60871929
N-(3-amino-4-chlorophenyl)-3-(4-methylpyrazol-1-yl)propanamide
CID 60873846
N-(3-amino-4-fluorophenyl)-3-(4-methylpyrazol-1-yl)propanamide
CID 60873279
N-(4-fluoro-3-nitrophenyl)-3-(4-methylpyrazol-1-yl)propanamide
CID 87044969
N-[(2R)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-5-(5-methylfuran-2-yl)-1,2-oxazole-4-carboxamide
CID 99798109
N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-5-methyl-1,3-oxazole-4-carboxamide
CID 99637145
N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 99637167
N-[4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-methylpyrazol-1-yl)propanamide
CID 87046604
N-[2-methyl-4-[3-(4-methylpyrazol-1-yl)propanoylamino]phenyl]furan-2-carboxamide
CID 131908546
N-(4-aminophenyl)-4-(4-methylpyrazol-1-yl)butanamide
CID 60871928
N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-3-methyltriazolo[4,5-b]pyridine-6-carboxamide
CID 99637181
1-[3-(3,4-dimethylanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482916

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-3-(4-methylpyrazol-1-yl)propanamide?
The IUPAC name of N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-3-(4-methylpyrazol-1-yl)propanamide (CID 99637161) is N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-3-(4-methylpyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-3-(4-methylpyrazol-1-yl)propanamide?
The canonical SMILES for N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-3-(4-methylpyrazol-1-yl)propanamide is CC[C@@]1(C)Oc2ccc(NC(=O)CCn3cc(C)cn3)cc2O1.
What is the InChIKey of N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-3-(4-methylpyrazol-1-yl)propanamide?
The InChIKey is NFHRVFUAXUKUPM-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-4-17(3)22-14-6-5-13(9-15(14)23-17)19-16(21)7-8-20-11-12(2)10-18-20/h5-6,9-11H,4,7-8H2,1-3H3,(H,19,21)/t17-/m0/s1.
What are the key properties of N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-3-(4-methylpyrazol-1-yl)propanamide?
N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-3-(4-methylpyrazol-1-yl)propanamide has a molecular weight of 315.37 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-3-(4-methylpyrazol-1-yl)propanamide is sourced from PubChem (CID 99637161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).