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

C20H16ClN3O5 — CID 142429076

IUPAC1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-methylpyrazole-3-carboxylic acid
SMILESCc1c(Cl)c(C(=O)O)nn1-c1cccc(C(=O)N(C)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H16ClN3O5/c1-11-17(21)18(20(26)27)22-24(11)14-5-3-4-12(8-14)19(25)23(2)13-6-7-15-16(9-13)29-10-28-15/h3-9H,10H2,1-2H3,(H,26,27)
InChIKeyWFRWWKJAYSLUEI-UHFFFAOYSA-N
MW413.82 g/mol
LogP3.54
Rot. Bonds4

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

1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-methylpyrazole-3-carboxylic acid (PubChem CID 142429076) has the molecular formula C20H16ClN3O5 and a molecular weight of 413.82 g/mol. Its IUPAC name is 1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-methylpyrazole-3-carboxylic acid
PubChem CID142429076
Molecular FormulaC20H16ClN3O5
Molecular Weight413.82 g/mol
Exact Mass413.08
IUPAC Name1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-methylpyrazole-3-carboxylic acid
SMILESCc1c(Cl)c(C(=O)O)nn1-c1cccc(C(=O)N(C)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H16ClN3O5/c1-11-17(21)18(20(26)27)22-24(11)14-5-3-4-12(8-14)19(25)23(2)13-6-7-15-16(9-13)29-10-28-15/h3-9H,10H2,1-2H3,(H,26,27)
InChIKeyWFRWWKJAYSLUEI-UHFFFAOYSA-N
XLogP3.54
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.82
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 135330853
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-phenylbenzamide
CID 142429119
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-(2,3-dihydro-1H-inden-5-yl)-N-methylbenzamide
CID 142429020
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
N-(1,3-benzoxazol-5-yl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methylbenzamide
CID 135330958
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
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-(methylaminomethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]benzamide
CID 155061587

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-methylpyrazole-3-carboxylic acid (CID 142429076) is 1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-methylpyrazole-3-carboxylic acid is Cc1c(Cl)c(C(=O)O)nn1-c1cccc(C(=O)N(C)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-methylpyrazole-3-carboxylic acid?
The InChIKey is WFRWWKJAYSLUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O5/c1-11-17(21)18(20(26)27)22-24(11)14-5-3-4-12(8-14)19(25)23(2)13-6-7-15-16(9-13)29-10-28-15/h3-9H,10H2,1-2H3,(H,26,27).
What are the key properties of 1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-methylpyrazole-3-carboxylic acid?
1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-methylpyrazole-3-carboxylic acid has a molecular weight of 413.82 g/mol, XLogP of 3.54, 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]-4-chloro-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 142429076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).