(2S,3S)-N-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-methyl-1,4-dioxane-2-carboxamide

C18H21N3O3 — CID 136585742

IUPAC(2S,3S)-N-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-methyl-1,4-dioxane-2-carboxamide
SMILESC[C@@H]1OCCO[C@@H]1C(=O)Nc1cc(C2CC2)nn1-c1ccccc1
InChIInChI=1S/C18H21N3O3/c1-12-17(24-10-9-23-12)18(22)19-16-11-15(13-7-8-13)20-21(16)14-5-3-2-4-6-14/h2-6,11-13,17H,7-10H2,1H3,(H,19,22)/t12-,17-/m0/s1
InChIKeySPUPDSBKRBESAW-SJCJKPOMSA-N
MW327.38 g/mol
LogP2.49
Rot. Bonds4

About (2S,3S)-N-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-methyl-1,4-dioxane-2-carboxamide

(2S,3S)-N-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-methyl-1,4-dioxane-2-carboxamide (PubChem CID 136585742) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2S,3S)-N-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-methyl-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-methyl-1,4-dioxane-2-carboxamide
PubChem CID136585742
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(2S,3S)-N-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-methyl-1,4-dioxane-2-carboxamide
SMILESC[C@@H]1OCCO[C@@H]1C(=O)Nc1cc(C2CC2)nn1-c1ccccc1
InChIInChI=1S/C18H21N3O3/c1-12-17(24-10-9-23-12)18(22)19-16-11-15(13-7-8-13)20-21(16)14-5-3-2-4-6-14/h2-6,11-13,17H,7-10H2,1H3,(H,19,22)/t12-,17-/m0/s1
InChIKeySPUPDSBKRBESAW-SJCJKPOMSA-N
XLogP2.49
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-methyl-1,4-dioxane-2-carboxamide?
The IUPAC name of (2S,3S)-N-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-methyl-1,4-dioxane-2-carboxamide (CID 136585742) is (2S,3S)-N-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-methyl-1,4-dioxane-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-methyl-1,4-dioxane-2-carboxamide?
The canonical SMILES for (2S,3S)-N-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-methyl-1,4-dioxane-2-carboxamide is C[C@@H]1OCCO[C@@H]1C(=O)Nc1cc(C2CC2)nn1-c1ccccc1.
What is the InChIKey of (2S,3S)-N-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-methyl-1,4-dioxane-2-carboxamide?
The InChIKey is SPUPDSBKRBESAW-SJCJKPOMSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-17(24-10-9-23-12)18(22)19-16-11-15(13-7-8-13)20-21(16)14-5-3-2-4-6-14/h2-6,11-13,17H,7-10H2,1H3,(H,19,22)/t12-,17-/m0/s1.
What are the key properties of (2S,3S)-N-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-methyl-1,4-dioxane-2-carboxamide?
(2S,3S)-N-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-methyl-1,4-dioxane-2-carboxamide has a molecular weight of 327.38 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-methyl-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 136585742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).