1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid

C21H19N3O5 — CID 135330853

IUPAC1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2cccc(C(=O)N(C)c3ccc4c(c3)OCO4)c2)c(C)c1C(=O)O
InChIInChI=1S/C21H19N3O5/c1-12-19(21(26)27)13(2)24(22-12)16-6-4-5-14(9-16)20(25)23(3)15-7-8-17-18(10-15)29-11-28-17/h4-10H,11H2,1-3H3,(H,26,27)
InChIKeyLEOOJYLWIKVZFN-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.19
Rot. Bonds4

About 1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid

1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid (PubChem CID 135330853) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is 1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid
PubChem CID135330853
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2cccc(C(=O)N(C)c3ccc4c(c3)OCO4)c2)c(C)c1C(=O)O
InChIInChI=1S/C21H19N3O5/c1-12-19(21(26)27)13(2)24(22-12)16-6-4-5-14(9-16)20(25)23(3)15-7-8-17-18(10-15)29-11-28-17/h4-10H,11H2,1-3H3,(H,26,27)
InChIKeyLEOOJYLWIKVZFN-UHFFFAOYSA-N
XLogP3.19
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-methylpyrazole-3-carboxylic acid
CID 142429076
N-(1,3-benzodioxol-5-yl)-3-[4-cyclopropyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide
CID 135330908
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-phenylbenzamide
CID 142429119
tert-butyl 7-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 142429031
N-(1,3-benzodioxol-5-yl)-3-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide
CID 142428953
ethyl 1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 142428926
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
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)-N-methylbenzamide
CID 142429020
N-(1,3-benzoxazol-5-yl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methylbenzamide
CID 135330958
N-(1,3-benzodioxol-5-yl)-N-methyl-3-[3-(trifluoromethyl)-5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]benzamide
CID 142428743
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid (CID 135330853) is 1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid is Cc1nn(-c2cccc(C(=O)N(C)c3ccc4c(c3)OCO4)c2)c(C)c1C(=O)O.
What is the InChIKey of 1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid?
The InChIKey is LEOOJYLWIKVZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-12-19(21(26)27)13(2)24(22-12)16-6-4-5-14(9-16)20(25)23(3)15-7-8-17-18(10-15)29-11-28-17/h4-10H,11H2,1-3H3,(H,26,27).
What are the key properties of 1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid?
1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid has a molecular weight of 393.40 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 135330853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).