(3R,5R)-7-[5-[benzyl(ethyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate

C29H35FN3O5- — CID 59831927

IUPAC(3R,5R)-7-[5-[benzyl(ethyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
SMILESCCN(Cc1ccccc1)C(=O)c1nn(-c2ccc(F)cc2)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c1C(C)C
InChIInChI=1S/C29H36FN3O5/c1-4-32(18-20-8-6-5-7-9-20)29(38)28-27(19(2)3)25(15-14-23(34)16-24(35)17-26(36)37)33(31-28)22-12-10-21(30)11-13-22/h5-13,19,23-24,34-35H,4,14-18H2,1-3H3,(H,36,37)/p-1/t23-,24-/m1/s1
InChIKeyOTMXXXNXTHWXTC-DNQXCXABSA-M
MW524.61 g/mol
LogP2.98
Rot. Bonds13

About (3R,5R)-7-[5-[benzyl(ethyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate

(3R,5R)-7-[5-[benzyl(ethyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate (PubChem CID 59831927) has the molecular formula C29H35FN3O5- and a molecular weight of 524.61 g/mol. Its IUPAC name is (3R,5R)-7-[5-[benzyl(ethyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Name(3R,5R)-7-[5-[benzyl(ethyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
PubChem CID59831927
Molecular FormulaC29H35FN3O5-
Molecular Weight524.61 g/mol
Exact Mass524.26
IUPAC Name(3R,5R)-7-[5-[benzyl(ethyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
SMILESCCN(Cc1ccccc1)C(=O)c1nn(-c2ccc(F)cc2)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c1C(C)C
InChIInChI=1S/C29H36FN3O5/c1-4-32(18-20-8-6-5-7-9-20)29(38)28-27(19(2)3)25(15-14-23(34)16-24(35)17-26(36)37)33(31-28)22-12-10-21(30)11-13-22/h5-13,19,23-24,34-35H,4,14-18H2,1-3H3,(H,36,37)/p-1/t23-,24-/m1/s1
InChIKeyOTMXXXNXTHWXTC-DNQXCXABSA-M
XLogP2.98
TPSA118.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(4-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 59831964
sodium 7-[5-[(2-fluoro-3-methylphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 68800068
(3R,5R)-7-[5-[(2-fluoro-3-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 59831980
(3R,5R)-7-[5-(butylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 59832075
sodium (3R,5R)-7-[5-[(2,4-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 24754828
(3R,5R)-7-[2-(4-fluorophenyl)-5-[(3-fluorophenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 11570032
(3R,5R)-7-[5-(benzylcarbamoyl)-2-phenyl-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 59832003
sodium (3R,5R)-7-[5-[cyclopentyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 68913932
7-[5-[(2,6-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 68797035
(3R,5R)-7-[5-[(3-fluoro-2-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 59831970
sodium (3R,5R)-7-[5-[(2,3-difluoro-4-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 159703566
7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 72573411

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[5-[benzyl(ethyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of (3R,5R)-7-[5-[benzyl(ethyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate (CID 59831927) is (3R,5R)-7-[5-[benzyl(ethyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for (3R,5R)-7-[5-[benzyl(ethyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for (3R,5R)-7-[5-[benzyl(ethyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate is CCN(Cc1ccccc1)C(=O)c1nn(-c2ccc(F)cc2)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c1C(C)C.
What is the InChIKey of (3R,5R)-7-[5-[benzyl(ethyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
The InChIKey is OTMXXXNXTHWXTC-DNQXCXABSA-M. The full InChI is InChI=1S/C29H36FN3O5/c1-4-32(18-20-8-6-5-7-9-20)29(38)28-27(19(2)3)25(15-14-23(34)16-24(35)17-26(36)37)33(31-28)22-12-10-21(30)11-13-22/h5-13,19,23-24,34-35H,4,14-18H2,1-3H3,(H,36,37)/p-1/t23-,24-/m1/s1.
What are the key properties of (3R,5R)-7-[5-[benzyl(ethyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
(3R,5R)-7-[5-[benzyl(ethyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate has a molecular weight of 524.61 g/mol, XLogP of 2.98, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[5-[benzyl(ethyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 59831927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).