1-[3-(cyclopropylmethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one

C28H33FN4O4 — CID 147161831

IUPAC1-[3-(cyclopropylmethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one
SMILESCOCCN1C[C@@H](CC(=O)Cc2c(C)c(OCC3CC3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C28H33FN4O4/c1-19-25(33(23-6-4-3-5-7-23)31-28(19)36-18-20-8-9-20)16-24(34)14-22-17-32(12-13-35-2)37-27(22)21-10-11-30-26(29)15-21/h3-7,10-11,15,20,22,27H,8-9,12-14,16-18H2,1-2H3/t22-,27+/m1/s1
InChIKeyBVZMKRSMNYDFAW-AMGIVPHBSA-N
MW508.59 g/mol
LogP4.26
Rot. Bonds12

About 1-[3-(cyclopropylmethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one

1-[3-(cyclopropylmethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one (PubChem CID 147161831) has the molecular formula C28H33FN4O4 and a molecular weight of 508.59 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one
PubChem CID147161831
Molecular FormulaC28H33FN4O4
Molecular Weight508.59 g/mol
Exact Mass508.25
IUPAC Name1-[3-(cyclopropylmethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one
SMILESCOCCN1C[C@@H](CC(=O)Cc2c(C)c(OCC3CC3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C28H33FN4O4/c1-19-25(33(23-6-4-3-5-7-23)31-28(19)36-18-20-8-9-20)16-24(34)14-22-17-32(12-13-35-2)37-27(22)21-10-11-30-26(29)15-21/h3-7,10-11,15,20,22,27H,8-9,12-14,16-18H2,1-2H3/t22-,27+/m1/s1
InChIKeyBVZMKRSMNYDFAW-AMGIVPHBSA-N
XLogP4.26
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one?
The IUPAC name of 1-[3-(cyclopropylmethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one (CID 147161831) is 1-[3-(cyclopropylmethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one is COCCN1C[C@@H](CC(=O)Cc2c(C)c(OCC3CC3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one?
The InChIKey is BVZMKRSMNYDFAW-AMGIVPHBSA-N. The full InChI is InChI=1S/C28H33FN4O4/c1-19-25(33(23-6-4-3-5-7-23)31-28(19)36-18-20-8-9-20)16-24(34)14-22-17-32(12-13-35-2)37-27(22)21-10-11-30-26(29)15-21/h3-7,10-11,15,20,22,27H,8-9,12-14,16-18H2,1-2H3/t22-,27+/m1/s1.
What are the key properties of 1-[3-(cyclopropylmethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one?
1-[3-(cyclopropylmethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one has a molecular weight of 508.59 g/mol, XLogP of 4.26, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one is sourced from PubChem (CID 147161831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).