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

C19H18N4O3 — CID 38431207

IUPAC(2S,3R)-2-methyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H]1Oc2ccccc2O[C@H]1C(=O)NCc1cccnc1-n1cccn1
InChIInChI=1S/C19H18N4O3/c1-13-17(26-16-8-3-2-7-15(16)25-13)19(24)21-12-14-6-4-9-20-18(14)23-11-5-10-22-23/h2-11,13,17H,12H2,1H3,(H,21,24)/t13-,17+/m0/s1
InChIKeyMTUOZZCENAEUJV-SUMWQHHRSA-N
MW350.38 g/mol
LogP2.11
Rot. Bonds4

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

(2S,3R)-2-methyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 38431207) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is (2S,3R)-2-methyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2S,3R)-2-methyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID38431207
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name(2S,3R)-2-methyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H]1Oc2ccccc2O[C@H]1C(=O)NCc1cccnc1-n1cccn1
InChIInChI=1S/C19H18N4O3/c1-13-17(26-16-8-3-2-7-15(16)25-13)19(24)21-12-14-6-4-9-20-18(14)23-11-5-10-22-23/h2-11,13,17H,12H2,1H3,(H,21,24)/t13-,17+/m0/s1
InChIKeyMTUOZZCENAEUJV-SUMWQHHRSA-N
XLogP2.11
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-N-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 37485077
(2R,3S)-N-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 37485075
(2R,3R)-N-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 37485074
N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]cyclopropanecarboxamide
CID 31968520
2-(methylamino)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]acetamide
CID 120703672
(2S,4S)-2-methyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]piperidine-4-carboxamide
CID 120632731
(3R)-1-oxo-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-3,4-dihydroisochromene-3-carboxamide
CID 31926300
(2S,4S)-2-methyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 120632730
2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46698339
N-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46698211
5-propan-2-yl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]pyrazolidine-3-carboxamide
CID 52986650
2-phenoxy-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]propanamide
CID 46431766

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-methyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2S,3R)-2-methyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 38431207) is (2S,3R)-2-methyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2S,3R)-2-methyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2S,3R)-2-methyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C[C@@H]1Oc2ccccc2O[C@H]1C(=O)NCc1cccnc1-n1cccn1.
What is the InChIKey of (2S,3R)-2-methyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is MTUOZZCENAEUJV-SUMWQHHRSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-13-17(26-16-8-3-2-7-15(16)25-13)19(24)21-12-14-6-4-9-20-18(14)23-11-5-10-22-23/h2-11,13,17H,12H2,1H3,(H,21,24)/t13-,17+/m0/s1.
What are the key properties of (2S,3R)-2-methyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2S,3R)-2-methyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 350.38 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-methyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 38431207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).