N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide

C22H23N3O3 — CID 39911913

IUPACN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H23N3O3/c1-14(17-9-10-19-20(13-17)28-12-11-27-19)23-22(26)21-15(2)24-25(16(21)3)18-7-5-4-6-8-18/h4-10,13-14H,11-12H2,1-3H3,(H,23,26)/t14-/m0/s1
InChIKeyCXVLEHBNYWEAEY-AWEZNQCLSA-N
MW377.44 g/mol
LogP3.75
Rot. Bonds4

About N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide (PubChem CID 39911913) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
PubChem CID39911913
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H23N3O3/c1-14(17-9-10-19-20(13-17)28-12-11-27-19)23-22(26)21-15(2)24-25(16(21)3)18-7-5-4-6-8-18/h4-10,13-14H,11-12H2,1-3H3,(H,23,26)/t14-/m0/s1
InChIKeyCXVLEHBNYWEAEY-AWEZNQCLSA-N
XLogP3.75
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 92613512
3,5-dimethyl-1-phenyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide
CID 112763965
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-phenyltriazole-4-carboxamide
CID 43067824
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 134015996
N-[1-(4-butan-2-ylphenyl)propyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19477580
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyridine-2-carboxamide
CID 18158025
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 18114880
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(5-methyltetrazol-1-yl)benzamide
CID 46978390
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylquinoline-4-carboxamide
CID 40811970
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(5-methyltetrazol-1-yl)benzamide;hydrochloride
CID 171667534
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methylpyrazolo[1,5-b]pyridazine-3-carboxamide
CID 166386512
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 43026028

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide (CID 39911913) is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide is Cc1nn(-c2ccccc2)c(C)c1C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is CXVLEHBNYWEAEY-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-14(17-9-10-19-20(13-17)28-12-11-27-19)23-22(26)21-15(2)24-25(16(21)3)18-7-5-4-6-8-18/h4-10,13-14H,11-12H2,1-3H3,(H,23,26)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 377.44 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 39911913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).