sodium 4-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]-4-oxobutanoate

C22H21ClN5NaO3 — CID 139926086

IUPACsodium 4-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)N1CCN(c2n[nH]c(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1.[Na+]
InChIInChI=1S/C22H22ClN5O3.Na/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;/h1-4,7-10H,5-6,11-14H2,(H,25,26)(H,30,31);/q;+1/p-1
InChIKeyWJXBHQKKJPJRKO-UHFFFAOYSA-M
MW461.89 g/mol
LogP-1.03
Rot. Bonds6

About sodium 4-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]-4-oxobutanoate

sodium 4-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]-4-oxobutanoate (PubChem CID 139926086) has the molecular formula C22H21ClN5NaO3 and a molecular weight of 461.89 g/mol. Its IUPAC name is sodium 4-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namesodium 4-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]-4-oxobutanoate
PubChem CID139926086
Molecular FormulaC22H21ClN5NaO3
Molecular Weight461.89 g/mol
Exact Mass461.12
IUPAC Namesodium 4-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)N1CCN(c2n[nH]c(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1.[Na+]
InChIInChI=1S/C22H22ClN5O3.Na/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;/h1-4,7-10H,5-6,11-14H2,(H,25,26)(H,30,31);/q;+1/p-1
InChIKeyWJXBHQKKJPJRKO-UHFFFAOYSA-M
XLogP-1.03
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.89
LogP ≤ 5-1.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-oxobutanoate?
The IUPAC name of sodium 4-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]-4-oxobutanoate (CID 139926086) is sodium 4-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for sodium 4-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for sodium 4-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]-4-oxobutanoate is O=C([O-])CCC(=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-oxobutanoate?
The InChIKey is WJXBHQKKJPJRKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22ClN5O3.Na/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;/h1-4,7-10H,5-6,11-14H2,(H,25,26)(H,30,31);/q;+1/p-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-oxobutanoate?
sodium 4-[4-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazin-1-yl]-4-oxobutanoate has a molecular weight of 461.89 g/mol, XLogP of -1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-oxobutanoate is sourced from PubChem (CID 139926086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).