(3R,5R)-7-[2-(4-fluorophenyl)-5-(2-methylpropylcarbamoyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid

C24H32FN3O5 — CID 68798210

IUPAC(3R,5R)-7-[2-(4-fluorophenyl)-5-(2-methylpropylcarbamoyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)CNC(=O)c1nn(-c2ccc(F)cc2)c(C=C[C@H](O)C[C@@H](O)CC(=O)O)c1C(C)C
InChIInChI=1S/C24H32FN3O5/c1-14(2)13-26-24(33)23-22(15(3)4)20(10-9-18(29)11-19(30)12-21(31)32)28(27-23)17-7-5-16(25)6-8-17/h5-10,14-15,18-19,29-30H,11-13H2,1-4H3,(H,26,33)(H,31,32)/t18-,19+/m0/s1
InChIKeyOZUQXCFEFOFUED-RBUKOAKNSA-N
MW461.53 g/mol
LogP3.12
Rot. Bonds11

About (3R,5R)-7-[2-(4-fluorophenyl)-5-(2-methylpropylcarbamoyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid

(3R,5R)-7-[2-(4-fluorophenyl)-5-(2-methylpropylcarbamoyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 68798210) has the molecular formula C24H32FN3O5 and a molecular weight of 461.53 g/mol. Its IUPAC name is (3R,5R)-7-[2-(4-fluorophenyl)-5-(2-methylpropylcarbamoyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[2-(4-fluorophenyl)-5-(2-methylpropylcarbamoyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID68798210
Molecular FormulaC24H32FN3O5
Molecular Weight461.53 g/mol
Exact Mass461.23
IUPAC Name(3R,5R)-7-[2-(4-fluorophenyl)-5-(2-methylpropylcarbamoyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)CNC(=O)c1nn(-c2ccc(F)cc2)c(C=C[C@H](O)C[C@@H](O)CC(=O)O)c1C(C)C
InChIInChI=1S/C24H32FN3O5/c1-14(2)13-26-24(33)23-22(15(3)4)20(10-9-18(29)11-19(30)12-21(31)32)28(27-23)17-7-5-16(25)6-8-17/h5-10,14-15,18-19,29-30H,11-13H2,1-4H3,(H,26,33)(H,31,32)/t18-,19+/m0/s1
InChIKeyOZUQXCFEFOFUED-RBUKOAKNSA-N
XLogP3.12
TPSA124.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,5S)-7-[2-(4-fluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 90859537
(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
(E,3R,5R)-7-[5-[(4-cyanophenyl)methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 68800084
(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
(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
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
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
(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
(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
sodium (E,3R,5S)-7-[5-(cyclohexylmethylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate
CID 158140600
methyl (3R,5S)-7-[5-[benzyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate
CID 91224302

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-5-(2-methylpropylcarbamoyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-5-(2-methylpropylcarbamoyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid (CID 68798210) is (3R,5R)-7-[2-(4-fluorophenyl)-5-(2-methylpropylcarbamoyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (3R,5R)-7-[2-(4-fluorophenyl)-5-(2-methylpropylcarbamoyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (3R,5R)-7-[2-(4-fluorophenyl)-5-(2-methylpropylcarbamoyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)CNC(=O)c1nn(-c2ccc(F)cc2)c(C=C[C@H](O)C[C@@H](O)CC(=O)O)c1C(C)C.
What is the InChIKey of (3R,5R)-7-[2-(4-fluorophenyl)-5-(2-methylpropylcarbamoyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is OZUQXCFEFOFUED-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H32FN3O5/c1-14(2)13-26-24(33)23-22(15(3)4)20(10-9-18(29)11-19(30)12-21(31)32)28(27-23)17-7-5-16(25)6-8-17/h5-10,14-15,18-19,29-30H,11-13H2,1-4H3,(H,26,33)(H,31,32)/t18-,19+/m0/s1.
What are the key properties of (3R,5R)-7-[2-(4-fluorophenyl)-5-(2-methylpropylcarbamoyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid?
(3R,5R)-7-[2-(4-fluorophenyl)-5-(2-methylpropylcarbamoyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 461.53 g/mol, XLogP of 3.12, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[2-(4-fluorophenyl)-5-(2-methylpropylcarbamoyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 68798210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).