1-benzyl-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazole-4-carboxamide

C19H16ClN3O3 — CID 46451156

IUPAC1-benzyl-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazole-4-carboxamide
SMILESO=C(Nc1cc2c(cc1Cl)OCCO2)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C19H16ClN3O3/c20-15-8-17-18(26-7-6-25-17)9-16(15)22-19(24)14-10-21-23(12-14)11-13-4-2-1-3-5-13/h1-5,8-10,12H,6-7,11H2,(H,22,24)
InChIKeySTRLUUKITPRTAZ-UHFFFAOYSA-N
MW369.81 g/mol
LogP3.61
Rot. Bonds4

About 1-benzyl-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazole-4-carboxamide

1-benzyl-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazole-4-carboxamide (PubChem CID 46451156) has the molecular formula C19H16ClN3O3 and a molecular weight of 369.81 g/mol. Its IUPAC name is 1-benzyl-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazole-4-carboxamide
PubChem CID46451156
Molecular FormulaC19H16ClN3O3
Molecular Weight369.81 g/mol
Exact Mass369.09
IUPAC Name1-benzyl-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazole-4-carboxamide
SMILESO=C(Nc1cc2c(cc1Cl)OCCO2)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C19H16ClN3O3/c20-15-8-17-18(26-7-6-25-17)9-16(15)22-19(24)14-10-21-23(12-14)11-13-4-2-1-3-5-13/h1-5,8-10,12H,6-7,11H2,(H,22,24)
InChIKeySTRLUUKITPRTAZ-UHFFFAOYSA-N
XLogP3.61
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-phenylmethoxybenzamide
CID 46443447
1-benzyl-N-[2-(morpholin-4-ylmethyl)phenyl]pyrazole-4-carboxamide
CID 131931531
1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrazole-4-carboxamide
CID 51271802
1-benzyl-N-(5-chloro-2-methoxyphenyl)pyrazole-4-carboxamide
CID 29202321
1-benzylpyrazole-4-carbohydrazide
CID 83386286
N-[2-(2-amino-2-oxoethyl)phenyl]-1-benzylpyrazole-4-carboxamide
CID 87045497
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzamide
CID 36666249
1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1-benzofuran-5-yl)pyrazole-4-carboxamide
CID 38588800
1-benzyl-N-(4-fluoro-2-methoxyphenyl)pyrazole-4-carboxamide
CID 32610344
N-(1-benzylpyrazol-4-yl)-1-ethylpyrazole-4-carboxamide
CID 19395795
1-benzyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrazole-4-carboxamide
CID 46669244
1-benzyl-N-(1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide
CID 29370263

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazole-4-carboxamide (CID 46451156) is 1-benzyl-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazole-4-carboxamide is O=C(Nc1cc2c(cc1Cl)OCCO2)c1cnn(Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazole-4-carboxamide?
The InChIKey is STRLUUKITPRTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3/c20-15-8-17-18(26-7-6-25-17)9-16(15)22-19(24)14-10-21-23(12-14)11-13-4-2-1-3-5-13/h1-5,8-10,12H,6-7,11H2,(H,22,24).
What are the key properties of 1-benzyl-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazole-4-carboxamide?
1-benzyl-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazole-4-carboxamide has a molecular weight of 369.81 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 46451156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).