5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide

C18H22ClN3O3 — CID 9115826

IUPAC5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide
SMILESCc1nn(CC(C)C)c(Cl)c1C(=O)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C18H22ClN3O3/c1-11(2)9-22-17(19)16(12(3)21-22)18(23)20-8-13-10-24-14-6-4-5-7-15(14)25-13/h4-7,11,13H,8-10H2,1-3H3,(H,20,23)/t13-/m0/s1
InChIKeyAARDOPFYUWVPFE-ZDUSSCGKSA-N
MW363.85 g/mol
LogP3.07
Rot. Bonds5

About 5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide

5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide (PubChem CID 9115826) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is 5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide
PubChem CID9115826
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide
SMILESCc1nn(CC(C)C)c(Cl)c1C(=O)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C18H22ClN3O3/c1-11(2)9-22-17(19)16(12(3)21-22)18(23)20-8-13-10-24-14-6-4-5-7-15(14)25-13/h4-7,11,13H,8-10H2,1-3H3,(H,20,23)/t13-/m0/s1
InChIKeyAARDOPFYUWVPFE-ZDUSSCGKSA-N
XLogP3.07
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide
CID 38218916
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7560909
(2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 51979757
(3R)-N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238004
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,4-dimethyl-6-oxopyran-3-carboxamide
CID 3242769
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 29417051
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyridine-2-carboxamide
CID 47005050
3,5-dichloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 716345
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,5-dimethylbenzamide
CID 7758543
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 30749875
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 8571347

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide?
The IUPAC name of 5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide (CID 9115826) is 5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide is Cc1nn(CC(C)C)c(Cl)c1C(=O)NC[C@H]1COc2ccccc2O1.
What is the InChIKey of 5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide?
The InChIKey is AARDOPFYUWVPFE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-11(2)9-22-17(19)16(12(3)21-22)18(23)20-8-13-10-24-14-6-4-5-7-15(14)25-13/h4-7,11,13H,8-10H2,1-3H3,(H,20,23)/t13-/m0/s1.
What are the key properties of 5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide?
5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide has a molecular weight of 363.85 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide is sourced from PubChem (CID 9115826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).