(3R,5R)-7-[5-(benzylcarbamoyl)-2-phenyl-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate

C27H32N3O5- — CID 59832003

IUPAC(3R,5R)-7-[5-(benzylcarbamoyl)-2-phenyl-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)c1c(C(=O)NCc2ccccc2)nn(-c2ccccc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]
InChIInChI=1S/C27H33N3O5/c1-18(2)25-23(14-13-21(31)15-22(32)16-24(33)34)30(20-11-7-4-8-12-20)29-26(25)27(35)28-17-19-9-5-3-6-10-19/h3-12,18,21-22,31-32H,13-17H2,1-2H3,(H,28,35)(H,33,34)/p-1/t21-,22-/m1/s1
InChIKeySXGKHBBCZVYKKF-FGZHOGPDSA-M
MW478.57 g/mol
LogP2.11
Rot. Bonds12

About (3R,5R)-7-[5-(benzylcarbamoyl)-2-phenyl-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate

(3R,5R)-7-[5-(benzylcarbamoyl)-2-phenyl-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate (PubChem CID 59832003) has the molecular formula C27H32N3O5- and a molecular weight of 478.57 g/mol. Its IUPAC name is (3R,5R)-7-[5-(benzylcarbamoyl)-2-phenyl-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Name(3R,5R)-7-[5-(benzylcarbamoyl)-2-phenyl-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
PubChem CID59832003
Molecular FormulaC27H32N3O5-
Molecular Weight478.57 g/mol
Exact Mass478.23
IUPAC Name(3R,5R)-7-[5-(benzylcarbamoyl)-2-phenyl-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)c1c(C(=O)NCc2ccccc2)nn(-c2ccccc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]
InChIInChI=1S/C27H33N3O5/c1-18(2)25-23(14-13-21(31)15-22(32)16-24(33)34)30(20-11-7-4-8-12-20)29-26(25)27(35)28-17-19-9-5-3-6-10-19/h3-12,18,21-22,31-32H,13-17H2,1-2H3,(H,28,35)(H,33,34)/p-1/t21-,22-/m1/s1
InChIKeySXGKHBBCZVYKKF-FGZHOGPDSA-M
XLogP2.11
TPSA127.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[[4-(methoxymethyl)phenyl]methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 68796987
(3R,5R)-7-[2-(4-fluorophenyl)-5-[[3-(methoxymethyl)phenyl]methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 59832050
(3R,5R)-7-[2-(4-fluorophenyl)-5-[(3-isocyanophenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 59831938
(3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-[(4-propan-2-ylphenyl)methylcarbamoyl]pyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 11519503
(3R,5R)-7-[5-[benzyl(ethyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 59831927
(3R,5R)-7-[5-(butylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 59832075
sodium;(3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-(pyridin-2-ylmethylcarbamoyl)pyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride
CID 173122093
sodium;(3R,5R)-7-[5-(ethylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride
CID 173112436
(3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(4-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 59831964
sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 161168292
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

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[5-(benzylcarbamoyl)-2-phenyl-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of (3R,5R)-7-[5-(benzylcarbamoyl)-2-phenyl-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate (CID 59832003) is (3R,5R)-7-[5-(benzylcarbamoyl)-2-phenyl-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for (3R,5R)-7-[5-(benzylcarbamoyl)-2-phenyl-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for (3R,5R)-7-[5-(benzylcarbamoyl)-2-phenyl-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate is CC(C)c1c(C(=O)NCc2ccccc2)nn(-c2ccccc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].
What is the InChIKey of (3R,5R)-7-[5-(benzylcarbamoyl)-2-phenyl-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
The InChIKey is SXGKHBBCZVYKKF-FGZHOGPDSA-M. The full InChI is InChI=1S/C27H33N3O5/c1-18(2)25-23(14-13-21(31)15-22(32)16-24(33)34)30(20-11-7-4-8-12-20)29-26(25)27(35)28-17-19-9-5-3-6-10-19/h3-12,18,21-22,31-32H,13-17H2,1-2H3,(H,28,35)(H,33,34)/p-1/t21-,22-/m1/s1.
What are the key properties of (3R,5R)-7-[5-(benzylcarbamoyl)-2-phenyl-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
(3R,5R)-7-[5-(benzylcarbamoyl)-2-phenyl-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate has a molecular weight of 478.57 g/mol, XLogP of 2.11, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[5-(benzylcarbamoyl)-2-phenyl-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 59832003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).