sodium;(3R,5R)-7-[5-(ethylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride

C22H31FN3NaO5 — CID 173112436

IUPACsodium;(3R,5R)-7-[5-(ethylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride
SMILESCCNC(=O)c1nn(-c2ccc(F)cc2)c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c1C(C)C.[H-].[Na+]
InChIInChI=1S/C22H30FN3O5.Na.H/c1-4-24-22(31)21-20(13(2)3)18(10-9-16(27)11-17(28)12-19(29)30)26(25-21)15-7-5-14(23)6-8-15;;/h5-8,13,16-17,27-28H,4,9-12H2,1-3H3,(H,24,31)(H,29,30);;/q;+1;-1/t16-,17-;;/m1../s1
InChIKeyRPKIPYVYHWCUGL-QAPNYFPESA-N
MW459.49 g/mol
LogP-0.48
Rot. Bonds11

About sodium;(3R,5R)-7-[5-(ethylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride

sodium;(3R,5R)-7-[5-(ethylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride (PubChem CID 173112436) has the molecular formula C22H31FN3NaO5 and a molecular weight of 459.49 g/mol. Its IUPAC name is sodium;(3R,5R)-7-[5-(ethylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride.

Molecular Properties

Compound Namesodium;(3R,5R)-7-[5-(ethylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride
PubChem CID173112436
Molecular FormulaC22H31FN3NaO5
Molecular Weight459.49 g/mol
Exact Mass459.21
IUPAC Namesodium;(3R,5R)-7-[5-(ethylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride
SMILESCCNC(=O)c1nn(-c2ccc(F)cc2)c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c1C(C)C.[H-].[Na+]
InChIInChI=1S/C22H30FN3O5.Na.H/c1-4-24-22(31)21-20(13(2)3)18(10-9-16(27)11-17(28)12-19(29)30)26(25-21)15-7-5-14(23)6-8-15;;/h5-8,13,16-17,27-28H,4,9-12H2,1-3H3,(H,24,31)(H,29,30);;/q;+1;-1/t16-,17-;;/m1../s1
InChIKeyRPKIPYVYHWCUGL-QAPNYFPESA-N
XLogP-0.48
TPSA124.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(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
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
(3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 140538867
(3R,5R)-7-[2-(4-fluorophenyl)-5-[1-(4-methoxyphenyl)ethylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 11584705
sodium;(3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-[[6-(trifluoromethyl)piperidin-3-yl]methylcarbamoyl]pyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride
CID 173112209
sodium;(3R,5R)-7-[5-[cyclopentylmethyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride
CID 173112531
(3R,5R)-7-[5-(butylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 59832075
7-[5-[2-(2,3-difluoro-6-methoxyphenyl)ethylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 142777635
CID 68799464
CID 68799464
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-[2-(4-fluorophenyl)-5-(morpholine-4-carbonyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 11627067
sodium;7-[2-(4-fluorophenyl)-5-[methyl-[(2,3,5-trifluorophenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride
CID 173122242

Frequently Asked Questions

What is the IUPAC name of sodium;(3R,5R)-7-[5-(ethylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride?
The IUPAC name of sodium;(3R,5R)-7-[5-(ethylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride (CID 173112436) is sodium;(3R,5R)-7-[5-(ethylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride.
What is the SMILES notation for sodium;(3R,5R)-7-[5-(ethylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride?
The canonical SMILES for sodium;(3R,5R)-7-[5-(ethylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride is CCNC(=O)c1nn(-c2ccc(F)cc2)c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c1C(C)C.[H-].[Na+].
What is the InChIKey of sodium;(3R,5R)-7-[5-(ethylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride?
The InChIKey is RPKIPYVYHWCUGL-QAPNYFPESA-N. The full InChI is InChI=1S/C22H30FN3O5.Na.H/c1-4-24-22(31)21-20(13(2)3)18(10-9-16(27)11-17(28)12-19(29)30)26(25-21)15-7-5-14(23)6-8-15;;/h5-8,13,16-17,27-28H,4,9-12H2,1-3H3,(H,24,31)(H,29,30);;/q;+1;-1/t16-,17-;;/m1../s1.
What are the key properties of sodium;(3R,5R)-7-[5-(ethylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride?
sodium;(3R,5R)-7-[5-(ethylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride has a molecular weight of 459.49 g/mol, XLogP of -0.48, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(3R,5R)-7-[5-(ethylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride is sourced from PubChem (CID 173112436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).