(3S)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H16N4O3 — CID 94811681

IUPAC(3S)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1ccn(Cc2ccccn2)n1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H16N4O3/c23-18(16-12-24-14-6-1-2-7-15(14)25-16)20-17-8-10-22(21-17)11-13-5-3-4-9-19-13/h1-10,16H,11-12H2,(H,20,21,23)/t16-/m0/s1
InChIKeyCNJYRYOSSRMURZ-INIZCTEOSA-N
MW336.35 g/mol
LogP2.10
Rot. Bonds4

About (3S)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 94811681) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is (3S)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID94811681
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name(3S)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1ccn(Cc2ccccn2)n1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H16N4O3/c23-18(16-12-24-14-6-1-2-7-15(14)25-16)20-17-8-10-22(21-17)11-13-5-3-4-9-19-13/h1-10,16H,11-12H2,(H,20,21,23)/t16-/m0/s1
InChIKeyCNJYRYOSSRMURZ-INIZCTEOSA-N
XLogP2.10
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)pyrazol-1-yl]acetic acid
CID 119230778
(2S)-N-[1-(2-pyridin-2-ylethyl)pyrazol-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 95141743
N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 52817236
N'-[2-(pyridin-2-ylmethylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 55929035
(2R,3S)-2-methyl-N-[1-(2-pyridin-2-ylethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 52537582
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]prop-2-enamide
CID 51101568
N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 71881009
N-(4-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108797604
cis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]cyclopropane-1-carboxamide
CID 52536233
(5S)-5-phenyl-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 95273803
(3R)-N-(6-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 886351
N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-4-pyrrol-1-ylbenzamide
CID 51101543

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 94811681) is (3S)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1ccn(Cc2ccccn2)n1)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is CNJYRYOSSRMURZ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16N4O3/c23-18(16-12-24-14-6-1-2-7-15(14)25-16)20-17-8-10-22(21-17)11-13-5-3-4-9-19-13/h1-10,16H,11-12H2,(H,20,21,23)/t16-/m0/s1.
What are the key properties of (3S)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 336.35 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 94811681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).