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

C19H16ClN3O3 — CID 46616697

IUPACN-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1ccnn1Cc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H16ClN3O3/c20-15-4-1-13(2-5-15)12-23-18(7-8-21-23)22-19(24)14-3-6-16-17(11-14)26-10-9-25-16/h1-8,11H,9-10,12H2,(H,22,24)
InChIKeyILTPGCYIXZMDBB-UHFFFAOYSA-N
MW369.81 g/mol
LogP3.61
Rot. Bonds4

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

N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 46616697) has the molecular formula C19H16ClN3O3 and a molecular weight of 369.81 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID46616697
Molecular FormulaC19H16ClN3O3
Molecular Weight369.81 g/mol
Exact Mass369.09
IUPAC NameN-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1ccnn1Cc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H16ClN3O3/c20-15-4-1-13(2-5-15)12-23-18(7-8-21-23)22-19(24)14-3-6-16-17(11-14)26-10-9-25-16/h1-8,11H,9-10,12H2,(H,22,24)
InChIKeyILTPGCYIXZMDBB-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-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]naphthalene-2-carboxamide
CID 26725865
N-(2-benzylpyrazol-3-yl)-3,4-dichlorobenzamide
CID 7589760
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
CID 17088646
3-chloro-N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 17464648
N'-[2-(4-chlorophenyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 31727289
N-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 708628
4,5-dichloro-N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1H-pyrrole-2-carboxamide
CID 78833536
N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 55667829
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39549294
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-chloropyridine-4-carboxamide
CID 32696325
4-chloro-N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 41179333
N-[2-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 24555905

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 46616697) is N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(Nc1ccnn1Cc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is ILTPGCYIXZMDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3/c20-15-4-1-13(2-5-15)12-23-18(7-8-21-23)22-19(24)14-3-6-16-17(11-14)26-10-9-25-16/h1-8,11H,9-10,12H2,(H,22,24).
What are the key properties of N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-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 N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 46616697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).