sodium;4-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]-4-oxobutanoic acid;3-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]sulfinylpropanoic acid;hydrate

C43H46Cl2N10NaO7S+ — CID 157138552

About sodium;4-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]-4-oxobutanoic acid;3-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]sulfinylpropanoic acid;hydrate

sodium;4-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]-4-oxobutanoic acid;3-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]sulfinylpropanoic acid;hydrate (PubChem CID 157138552) has the molecular formula C43H46Cl2N10NaO7S+ and a molecular weight of 940.87 g/mol. Its IUPAC name is sodium;4-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]-4-oxobutanoic acid;3-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]sulfinylpropanoic acid;hydrate.

Molecular Properties

• Compound Name: sodium;4-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]-4-oxobutanoic acid;3-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]sulfinylpropanoic acid;hydrate
• PubChem CID: 157138552
• Molecular Formula: C43H46Cl2N10NaO7S+
• Molecular Weight: 940.87 g/mol
• Exact Mass: 939.25
• IUPAC Name: sodium;4-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]-4-oxobutanoic acid;3-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]sulfinylpropanoic acid;hydrate
• SMILES: O.O=C(O)CCC(=O)N1CCN(c2n[nH]c(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1.O=C(O)CCS(=O)N1CCN(c2n[nH]c(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1.[Na+]
• InChI: InChI=1S/C22H22ClN5O3.C21H22ClN5O3S.Na.H2O/c23-17-3-1-16(2-4-17)21-20(15-7-9-24-10-8-15)22(26-25-21)28-13-11-27(12-14-28)18(29)5-6-19(30)31;22-17-3-1-16(2-4-17)20-19(15-5-8-23-9-6-15)21(25-24-20)26-10-12-27(13-11-26)31(30)14-7-18(28)29;;/h1-4,7-10H,5-6,11-14H2,(H,25,26)(H,30,31);1-6,8-9H,7,10-14H2,(H,24,25)(H,28,29);;1H2/q;;+1
• InChIKey: PIDRGHHWYHPOKH-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 236.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	940.87
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of sodium;4-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]-4-oxobutanoic acid;3-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]sulfinylpropanoic acid;hydrate?

The IUPAC name of sodium;4-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]-4-oxobutanoic acid;3-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]sulfinylpropanoic acid;hydrate (CID 157138552) is sodium;4-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]-4-oxobutanoic acid;3-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]sulfinylpropanoic acid;hydrate.

What is the SMILES notation for sodium;4-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]-4-oxobutanoic acid;3-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]sulfinylpropanoic acid;hydrate?

The canonical SMILES for sodium;4-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]-4-oxobutanoic acid;3-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]sulfinylpropanoic acid;hydrate is O.O=C(O)CCC(=O)N1CCN(c2n[nH]c(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1.O=C(O)CCS(=O)N1CCN(c2n[nH]c(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1.[Na+].

What is the InChIKey of sodium;4-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]-4-oxobutanoic acid;3-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]sulfinylpropanoic acid;hydrate?

The InChIKey is PIDRGHHWYHPOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3.C21H22ClN5O3S.Na.H2O/c23-17-3-1-16(2-4-17)21-20(15-7-9-24-10-8-15)22(26-25-21)28-13-11-27(12-14-28)18(29)5-6-19(30)31;22-17-3-1-16(2-4-17)20-19(15-5-8-23-9-6-15)21(25-24-20)26-10-12-27(13-11-26)31(30)14-7-18(28)29;;/h1-4,7-10H,5-6,11-14H2,(H,25,26)(H,30,31);1-6,8-9H,7,10-14H2,(H,24,25)(H,28,29);;1H2/q;;+1;.

What are the key properties of sodium;4-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]-4-oxobutanoic acid;3-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]sulfinylpropanoic acid;hydrate?

sodium;4-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]-4-oxobutanoic acid;3-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]sulfinylpropanoic acid;hydrate has a molecular weight of 940.87 g/mol, XLogP of 2.54, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;4-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]-4-oxobutanoic acid;3-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]sulfinylpropanoic acid;hydrate is sourced from PubChem (CID 157138552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).