N-benzyl-5-[(E,3S,5R)-3,5-dihydroxy-7-oxooct-1-enyl]-1-(4-fluorophenyl)-N-methyl-4-propan-2-ylpyrazole-3-carboxamide

C29H34FN3O4 — CID 58646868

IUPACN-benzyl-5-[(E,3S,5R)-3,5-dihydroxy-7-oxooct-1-enyl]-1-(4-fluorophenyl)-N-methyl-4-propan-2-ylpyrazole-3-carboxamide
SMILESCC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(C(C)C)c(C(=O)N(C)Cc2ccccc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C29H34FN3O4/c1-19(2)27-26(15-14-24(35)17-25(36)16-20(3)34)33(23-12-10-22(30)11-13-23)31-28(27)29(37)32(4)18-21-8-6-5-7-9-21/h5-15,19,24-25,35-36H,16-18H2,1-4H3/b15-14+/t24-,25+/m1/s1
InChIKeyVDUMDRROPLQVKE-AWRZONTFSA-N
MW507.61 g/mol
LogP4.51
Rot. Bonds11

About N-benzyl-5-[(E,3S,5R)-3,5-dihydroxy-7-oxooct-1-enyl]-1-(4-fluorophenyl)-N-methyl-4-propan-2-ylpyrazole-3-carboxamide

N-benzyl-5-[(E,3S,5R)-3,5-dihydroxy-7-oxooct-1-enyl]-1-(4-fluorophenyl)-N-methyl-4-propan-2-ylpyrazole-3-carboxamide (PubChem CID 58646868) has the molecular formula C29H34FN3O4 and a molecular weight of 507.61 g/mol. Its IUPAC name is N-benzyl-5-[(E,3S,5R)-3,5-dihydroxy-7-oxooct-1-enyl]-1-(4-fluorophenyl)-N-methyl-4-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[(E,3S,5R)-3,5-dihydroxy-7-oxooct-1-enyl]-1-(4-fluorophenyl)-N-methyl-4-propan-2-ylpyrazole-3-carboxamide
PubChem CID58646868
Molecular FormulaC29H34FN3O4
Molecular Weight507.61 g/mol
Exact Mass507.25
IUPAC NameN-benzyl-5-[(E,3S,5R)-3,5-dihydroxy-7-oxooct-1-enyl]-1-(4-fluorophenyl)-N-methyl-4-propan-2-ylpyrazole-3-carboxamide
SMILESCC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(C(C)C)c(C(=O)N(C)Cc2ccccc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C29H34FN3O4/c1-19(2)27-26(15-14-24(35)17-25(36)16-20(3)34)33(23-12-10-22(30)11-13-23)31-28(27)29(37)32(4)18-21-8-6-5-7-9-21/h5-15,19,24-25,35-36H,16-18H2,1-4H3/b15-14+/t24-,25+/m1/s1
InChIKeyVDUMDRROPLQVKE-AWRZONTFSA-N
XLogP4.51
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

sodium;(3R,5R)-7-[5-[benzyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 173112035
methyl (3R,5S)-7-[5-[benzyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate
CID 91224302
(3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 68796839
methyl (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate
CID 24755190
sodium;(3R,5R)-7-[5-[cyclopropyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 173122451
(3R,5R)-7-[2-(4-fluorophenyl)-5-(2-methylpropylcarbamoyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 68798210
(E,3R,5S)-7-[2-(4-fluorophenyl)-5-[[(1S)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate
CID 59831923
(E,3R,5R)-7-[2-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 68797107
(3R,5R)-7-[2-(4-fluorophenyl)-5-[(2-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 68798922
sodium;(3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 173122498
(3R,5S)-7-[2-(4-fluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 90859537
(E,3R,5R)-7-[2-(4-fluorophenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 68799477

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[(E,3S,5R)-3,5-dihydroxy-7-oxooct-1-enyl]-1-(4-fluorophenyl)-N-methyl-4-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-benzyl-5-[(E,3S,5R)-3,5-dihydroxy-7-oxooct-1-enyl]-1-(4-fluorophenyl)-N-methyl-4-propan-2-ylpyrazole-3-carboxamide (CID 58646868) is N-benzyl-5-[(E,3S,5R)-3,5-dihydroxy-7-oxooct-1-enyl]-1-(4-fluorophenyl)-N-methyl-4-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-benzyl-5-[(E,3S,5R)-3,5-dihydroxy-7-oxooct-1-enyl]-1-(4-fluorophenyl)-N-methyl-4-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-benzyl-5-[(E,3S,5R)-3,5-dihydroxy-7-oxooct-1-enyl]-1-(4-fluorophenyl)-N-methyl-4-propan-2-ylpyrazole-3-carboxamide is CC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(C(C)C)c(C(=O)N(C)Cc2ccccc2)nn1-c1ccc(F)cc1.
What is the InChIKey of N-benzyl-5-[(E,3S,5R)-3,5-dihydroxy-7-oxooct-1-enyl]-1-(4-fluorophenyl)-N-methyl-4-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is VDUMDRROPLQVKE-AWRZONTFSA-N. The full InChI is InChI=1S/C29H34FN3O4/c1-19(2)27-26(15-14-24(35)17-25(36)16-20(3)34)33(23-12-10-22(30)11-13-23)31-28(27)29(37)32(4)18-21-8-6-5-7-9-21/h5-15,19,24-25,35-36H,16-18H2,1-4H3/b15-14+/t24-,25+/m1/s1.
What are the key properties of N-benzyl-5-[(E,3S,5R)-3,5-dihydroxy-7-oxooct-1-enyl]-1-(4-fluorophenyl)-N-methyl-4-propan-2-ylpyrazole-3-carboxamide?
N-benzyl-5-[(E,3S,5R)-3,5-dihydroxy-7-oxooct-1-enyl]-1-(4-fluorophenyl)-N-methyl-4-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 507.61 g/mol, XLogP of 4.51, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[(E,3S,5R)-3,5-dihydroxy-7-oxooct-1-enyl]-1-(4-fluorophenyl)-N-methyl-4-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 58646868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).