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

C19H16ClN3O3 — CID 41131391

IUPAC(3R)-N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1ccnn1Cc1cccc(Cl)c1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C19H16ClN3O3/c20-14-5-3-4-13(10-14)11-23-18(8-9-21-23)22-19(24)17-12-25-15-6-1-2-7-16(15)26-17/h1-10,17H,11-12H2,(H,22,24)/t17-/m1/s1
InChIKeyLBADANAJBCNUKU-QGZVFWFLSA-N
MW369.81 g/mol
LogP3.36
Rot. Bonds4

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

(3R)-N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 41131391) has the molecular formula C19H16ClN3O3 and a molecular weight of 369.81 g/mol. Its IUPAC name is (3R)-N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID41131391
Molecular FormulaC19H16ClN3O3
Molecular Weight369.81 g/mol
Exact Mass369.09
IUPAC Name(3R)-N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1ccnn1Cc1cccc(Cl)c1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C19H16ClN3O3/c20-14-5-3-4-13(10-14)11-23-18(8-9-21-23)22-19(24)17-12-25-15-6-1-2-7-16(15)26-17/h1-10,17H,11-12H2,(H,22,24)/t17-/m1/s1
InChIKeyLBADANAJBCNUKU-QGZVFWFLSA-N
XLogP3.36
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 ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108797604
3-chloro-N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 17464648
(3S)-N-(5-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2664671
2-(2-chlorophenoxy)-N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 17468468
(E)-N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-yl)prop-2-enamide
CID 17482295
N-(2-amino-4-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43106547
(2R)-N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 100627057
N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 121030454
N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(2-phenylpyrrolidin-1-yl)acetamide
CID 18137864
N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]thiadiazole-5-carboxamide
CID 51090020
(3R)-N-[(3-chlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 749892
N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)acetamide
CID 18127266

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 41131391) is (3R)-N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1ccnn1Cc1cccc(Cl)c1)[C@H]1COc2ccccc2O1.
What is the InChIKey of (3R)-N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is LBADANAJBCNUKU-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H16ClN3O3/c20-14-5-3-4-13(10-14)11-23-18(8-9-21-23)22-19(24)17-12-25-15-6-1-2-7-16(15)26-17/h1-10,17H,11-12H2,(H,22,24)/t17-/m1/s1.
What are the key properties of (3R)-N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 369.81 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 41131391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).