N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C19H16ClN3O3 — CID 55378083

IUPACN-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1cc(NC(=O)c2ccc3c(c2)OCCO3)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C19H16ClN3O3/c1-12-9-18(23(22-12)15-4-2-3-14(20)11-15)21-19(24)13-5-6-16-17(10-13)26-8-7-25-16/h2-6,9-11H,7-8H2,1H3,(H,21,24)
InChIKeyQVZMPKPQZJZGOW-UHFFFAOYSA-N
MW369.81 g/mol
LogP3.86
Rot. Bonds3

About N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 55378083) has the molecular formula C19H16ClN3O3 and a molecular weight of 369.81 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID55378083
Molecular FormulaC19H16ClN3O3
Molecular Weight369.81 g/mol
Exact Mass369.09
IUPAC NameN-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1cc(NC(=O)c2ccc3c(c2)OCCO3)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C19H16ClN3O3/c1-12-9-18(23(22-12)15-4-2-3-14(20)11-15)21-19(24)13-5-6-16-17(10-13)26-8-7-25-16/h2-6,9-11H,7-8H2,1H3,(H,21,24)
InChIKeyQVZMPKPQZJZGOW-UHFFFAOYSA-N
XLogP3.86
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]benzamide
CID 2352147
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-(methylsulfanylmethyl)benzamide
CID 55480086
5-chloro-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-fluorobenzamide
CID 55481154
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-(2-oxopiperidin-1-yl)benzamide
CID 55480744
3,4-dichloro-N-(5-methyl-2-phenylpyrazol-3-yl)benzamide
CID 11791835
2-chloro-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4,5-difluorobenzamide
CID 55377836
N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 2370782
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(cyclopropylsulfamoyl)benzamide
CID 55480738
4-bromo-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2,5-dimethylfuran-3-carboxamide
CID 55607773
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 55481067
2-amino-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]acetamide
CID 110459429
4-(butan-2-ylsulfamoyl)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]benzamide
CID 55493759

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 55378083) is N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1cc(NC(=O)c2ccc3c(c2)OCCO3)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is QVZMPKPQZJZGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3/c1-12-9-18(23(22-12)15-4-2-3-14(20)11-15)21-19(24)13-5-6-16-17(10-13)26-8-7-25-16/h2-6,9-11H,7-8H2,1H3,(H,21,24).
What are the key properties of N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 369.81 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 55378083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).