(2S,3S)-3-methyl-N-[1-(3-methylphenyl)-5-propylpyrazol-4-yl]-1,4-dioxane-2-carboxamide

C19H25N3O3 — CID 164632990

IUPAC(2S,3S)-3-methyl-N-[1-(3-methylphenyl)-5-propylpyrazol-4-yl]-1,4-dioxane-2-carboxamide
SMILESCCCc1c(NC(=O)[C@H]2OCCO[C@H]2C)cnn1-c1cccc(C)c1
InChIInChI=1S/C19H25N3O3/c1-4-6-17-16(21-19(23)18-14(3)24-9-10-25-18)12-20-22(17)15-8-5-7-13(2)11-15/h5,7-8,11-12,14,18H,4,6,9-10H2,1-3H3,(H,21,23)/t14-,18-/m0/s1
InChIKeyGGENOJBTGMFGCG-KSSFIOAISA-N
MW343.43 g/mol
LogP2.88
Rot. Bonds5

About (2S,3S)-3-methyl-N-[1-(3-methylphenyl)-5-propylpyrazol-4-yl]-1,4-dioxane-2-carboxamide

(2S,3S)-3-methyl-N-[1-(3-methylphenyl)-5-propylpyrazol-4-yl]-1,4-dioxane-2-carboxamide (PubChem CID 164632990) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is (2S,3S)-3-methyl-N-[1-(3-methylphenyl)-5-propylpyrazol-4-yl]-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-3-methyl-N-[1-(3-methylphenyl)-5-propylpyrazol-4-yl]-1,4-dioxane-2-carboxamide
PubChem CID164632990
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name(2S,3S)-3-methyl-N-[1-(3-methylphenyl)-5-propylpyrazol-4-yl]-1,4-dioxane-2-carboxamide
SMILESCCCc1c(NC(=O)[C@H]2OCCO[C@H]2C)cnn1-c1cccc(C)c1
InChIInChI=1S/C19H25N3O3/c1-4-6-17-16(21-19(23)18-14(3)24-9-10-25-18)12-20-22(17)15-8-5-7-13(2)11-15/h5,7-8,11-12,14,18H,4,6,9-10H2,1-3H3,(H,21,23)/t14-,18-/m0/s1
InChIKeyGGENOJBTGMFGCG-KSSFIOAISA-N
XLogP2.88
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-N-[1-(3-methylphenyl)-5-propylpyrazol-4-yl]-1,4-dioxane-2-carboxamide?
The IUPAC name of (2S,3S)-3-methyl-N-[1-(3-methylphenyl)-5-propylpyrazol-4-yl]-1,4-dioxane-2-carboxamide (CID 164632990) is (2S,3S)-3-methyl-N-[1-(3-methylphenyl)-5-propylpyrazol-4-yl]-1,4-dioxane-2-carboxamide.
What is the SMILES notation for (2S,3S)-3-methyl-N-[1-(3-methylphenyl)-5-propylpyrazol-4-yl]-1,4-dioxane-2-carboxamide?
The canonical SMILES for (2S,3S)-3-methyl-N-[1-(3-methylphenyl)-5-propylpyrazol-4-yl]-1,4-dioxane-2-carboxamide is CCCc1c(NC(=O)[C@H]2OCCO[C@H]2C)cnn1-c1cccc(C)c1.
What is the InChIKey of (2S,3S)-3-methyl-N-[1-(3-methylphenyl)-5-propylpyrazol-4-yl]-1,4-dioxane-2-carboxamide?
The InChIKey is GGENOJBTGMFGCG-KSSFIOAISA-N. The full InChI is InChI=1S/C19H25N3O3/c1-4-6-17-16(21-19(23)18-14(3)24-9-10-25-18)12-20-22(17)15-8-5-7-13(2)11-15/h5,7-8,11-12,14,18H,4,6,9-10H2,1-3H3,(H,21,23)/t14-,18-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-N-[1-(3-methylphenyl)-5-propylpyrazol-4-yl]-1,4-dioxane-2-carboxamide?
(2S,3S)-3-methyl-N-[1-(3-methylphenyl)-5-propylpyrazol-4-yl]-1,4-dioxane-2-carboxamide has a molecular weight of 343.43 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-N-[1-(3-methylphenyl)-5-propylpyrazol-4-yl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 164632990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).