N-[(1R)-2-hydroxy-1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-1H-isochromene-5-carboxamide

C16H19N3O3 — CID 164633276

IUPACN-[(1R)-2-hydroxy-1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-1H-isochromene-5-carboxamide
SMILESCn1nccc1[C@H](CO)NC(=O)c1cccc2c1CCOC2
InChIInChI=1S/C16H19N3O3/c1-19-15(5-7-17-19)14(9-20)18-16(21)13-4-2-3-11-10-22-8-6-12(11)13/h2-5,7,14,20H,6,8-10H2,1H3,(H,18,21)/t14-/m0/s1
InChIKeyUWZVFSULGYMGAF-AWEZNQCLSA-N
MW301.35 g/mol
LogP0.96
Rot. Bonds4

About N-[(1R)-2-hydroxy-1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-1H-isochromene-5-carboxamide

N-[(1R)-2-hydroxy-1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-1H-isochromene-5-carboxamide (PubChem CID 164633276) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is N-[(1R)-2-hydroxy-1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-1H-isochromene-5-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-hydroxy-1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-1H-isochromene-5-carboxamide
PubChem CID164633276
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC NameN-[(1R)-2-hydroxy-1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-1H-isochromene-5-carboxamide
SMILESCn1nccc1[C@H](CO)NC(=O)c1cccc2c1CCOC2
InChIInChI=1S/C16H19N3O3/c1-19-15(5-7-17-19)14(9-20)18-16(21)13-4-2-3-11-10-22-8-6-12(11)13/h2-5,7,14,20H,6,8-10H2,1H3,(H,18,21)/t14-/m0/s1
InChIKeyUWZVFSULGYMGAF-AWEZNQCLSA-N
XLogP0.96
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-hydroxy-1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-1H-isochromene-5-carboxamide?
The IUPAC name of N-[(1R)-2-hydroxy-1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-1H-isochromene-5-carboxamide (CID 164633276) is N-[(1R)-2-hydroxy-1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-1H-isochromene-5-carboxamide.
What is the SMILES notation for N-[(1R)-2-hydroxy-1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-1H-isochromene-5-carboxamide?
The canonical SMILES for N-[(1R)-2-hydroxy-1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-1H-isochromene-5-carboxamide is Cn1nccc1[C@H](CO)NC(=O)c1cccc2c1CCOC2.
What is the InChIKey of N-[(1R)-2-hydroxy-1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-1H-isochromene-5-carboxamide?
The InChIKey is UWZVFSULGYMGAF-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-19-15(5-7-17-19)14(9-20)18-16(21)13-4-2-3-11-10-22-8-6-12(11)13/h2-5,7,14,20H,6,8-10H2,1H3,(H,18,21)/t14-/m0/s1.
What are the key properties of N-[(1R)-2-hydroxy-1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-1H-isochromene-5-carboxamide?
N-[(1R)-2-hydroxy-1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-1H-isochromene-5-carboxamide has a molecular weight of 301.35 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-hydroxy-1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-1H-isochromene-5-carboxamide is sourced from PubChem (CID 164633276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).