N-[2-[(2S,4R)-4-acetamidooxan-2-yl]phenyl]-1-methylpyrazole-4-carboxamide

C18H22N4O3 — CID 110129919

IUPACN-[2-[(2S,4R)-4-acetamidooxan-2-yl]phenyl]-1-methylpyrazole-4-carboxamide
SMILESCC(=O)N[C@@H]1CCO[C@H](c2ccccc2NC(=O)c2cnn(C)c2)C1
InChIInChI=1S/C18H22N4O3/c1-12(23)20-14-7-8-25-17(9-14)15-5-3-4-6-16(15)21-18(24)13-10-19-22(2)11-13/h3-6,10-11,14,17H,7-9H2,1-2H3,(H,20,23)(H,21,24)/t14-,17+/m1/s1
InChIKeyVFTVGPIYTKHQIT-PBHICJAKSA-N
MW342.40 g/mol
LogP2.03
Rot. Bonds4

About N-[2-[(2S,4R)-4-acetamidooxan-2-yl]phenyl]-1-methylpyrazole-4-carboxamide

N-[2-[(2S,4R)-4-acetamidooxan-2-yl]phenyl]-1-methylpyrazole-4-carboxamide (PubChem CID 110129919) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-[2-[(2S,4R)-4-acetamidooxan-2-yl]phenyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S,4R)-4-acetamidooxan-2-yl]phenyl]-1-methylpyrazole-4-carboxamide
PubChem CID110129919
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC NameN-[2-[(2S,4R)-4-acetamidooxan-2-yl]phenyl]-1-methylpyrazole-4-carboxamide
SMILESCC(=O)N[C@@H]1CCO[C@H](c2ccccc2NC(=O)c2cnn(C)c2)C1
InChIInChI=1S/C18H22N4O3/c1-12(23)20-14-7-8-25-17(9-14)15-5-3-4-6-16(15)21-18(24)13-10-19-22(2)11-13/h3-6,10-11,14,17H,7-9H2,1-2H3,(H,20,23)(H,21,24)/t14-,17+/m1/s1
InChIKeyVFTVGPIYTKHQIT-PBHICJAKSA-N
XLogP2.03
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,4R)-4-acetamidooxan-2-yl]phenyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[2-[(2S,4R)-4-acetamidooxan-2-yl]phenyl]-1-methylpyrazole-4-carboxamide (CID 110129919) is N-[2-[(2S,4R)-4-acetamidooxan-2-yl]phenyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[(2S,4R)-4-acetamidooxan-2-yl]phenyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-[(2S,4R)-4-acetamidooxan-2-yl]phenyl]-1-methylpyrazole-4-carboxamide is CC(=O)N[C@@H]1CCO[C@H](c2ccccc2NC(=O)c2cnn(C)c2)C1.
What is the InChIKey of N-[2-[(2S,4R)-4-acetamidooxan-2-yl]phenyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is VFTVGPIYTKHQIT-PBHICJAKSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-12(23)20-14-7-8-25-17(9-14)15-5-3-4-6-16(15)21-18(24)13-10-19-22(2)11-13/h3-6,10-11,14,17H,7-9H2,1-2H3,(H,20,23)(H,21,24)/t14-,17+/m1/s1.
What are the key properties of N-[2-[(2S,4R)-4-acetamidooxan-2-yl]phenyl]-1-methylpyrazole-4-carboxamide?
N-[2-[(2S,4R)-4-acetamidooxan-2-yl]phenyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,4R)-4-acetamidooxan-2-yl]phenyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 110129919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).