sodium 3-[3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-2-(3-methylphenyl)propanoate

C26H21Cl2N2NaO3 — CID 23672421

IUPACsodium 3-[3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-2-(3-methylphenyl)propanoate
SMILESCOc1ccc(-n2nc(-c3ccc(Cl)c(Cl)c3)cc2CC(C(=O)[O-])c2cccc(C)c2)cc1.[Na+]
InChIInChI=1S/C26H22Cl2N2O3.Na/c1-16-4-3-5-17(12-16)22(26(31)32)14-20-15-25(18-6-11-23(27)24(28)13-18)29-30(20)19-7-9-21(33-2)10-8-19;/h3-13,15,22H,14H2,1-2H3,(H,31,32);/q;+1/p-1
InChIKeyKLRLBERUVBWFDC-UHFFFAOYSA-M
MW503.36 g/mol
LogP2.24
Rot. Bonds7

About sodium 3-[3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-2-(3-methylphenyl)propanoate

sodium 3-[3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-2-(3-methylphenyl)propanoate (PubChem CID 23672421) has the molecular formula C26H21Cl2N2NaO3 and a molecular weight of 503.36 g/mol. Its IUPAC name is sodium 3-[3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-2-(3-methylphenyl)propanoate.

Molecular Properties

Compound Namesodium 3-[3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-2-(3-methylphenyl)propanoate
PubChem CID23672421
Molecular FormulaC26H21Cl2N2NaO3
Molecular Weight503.36 g/mol
Exact Mass502.08
IUPAC Namesodium 3-[3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-2-(3-methylphenyl)propanoate
SMILESCOc1ccc(-n2nc(-c3ccc(Cl)c(Cl)c3)cc2CC(C(=O)[O-])c2cccc(C)c2)cc1.[Na+]
InChIInChI=1S/C26H22Cl2N2O3.Na/c1-16-4-3-5-17(12-16)22(26(31)32)14-20-15-25(18-6-11-23(27)24(28)13-18)29-30(20)19-7-9-21(33-2)10-8-19;/h3-13,15,22H,14H2,1-2H3,(H,31,32);/q;+1/p-1
InChIKeyKLRLBERUVBWFDC-UHFFFAOYSA-M
XLogP2.24
TPSA67.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.36
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoyl]oxyazanium
CID 147689393
(E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoic acid
CID 22171026
methyl (E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoate
CID 68876040
5-[2-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)ethyl]-2H-tetrazole
CID 142672990
1-(4-methoxyphenyl)-3-(3-methylphenyl)pyrazol-5-amine
CID 4052140
5-[3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propyl]sulfanyl-1H-1,2,4-triazole
CID 22171087
2-(3-methylphenyl)-3-[3-naphthalen-2-yl-1-(pyridin-4-ylmethyl)pyrazol-5-yl]propanoic acid
CID 10253049
(2R)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methoxyphenyl)propanoic acid
CID 58630668
ethyl 3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-fluoro-2-(3-methylphenyl)propanoate
CID 69200219
1-(3,4-dichlorophenyl)-N-[(1S)-1,2-diphenylethyl]-3-(3-methoxyphenyl)pyrazole-5-carboxamide
CID 98425704
3-(3-methoxyphenyl)-1-(3-methylphenyl)pyrazole-5-carboxylate
CID 6946121
N,N-diethyl-3-(4-methoxyphenyl)-1-(3-methylphenyl)pyrazole-5-carboxamide
CID 3919541

Frequently Asked Questions

What is the IUPAC name of sodium 3-[3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-2-(3-methylphenyl)propanoate?
The IUPAC name of sodium 3-[3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-2-(3-methylphenyl)propanoate (CID 23672421) is sodium 3-[3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-2-(3-methylphenyl)propanoate.
What is the SMILES notation for sodium 3-[3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-2-(3-methylphenyl)propanoate?
The canonical SMILES for sodium 3-[3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-2-(3-methylphenyl)propanoate is COc1ccc(-n2nc(-c3ccc(Cl)c(Cl)c3)cc2CC(C(=O)[O-])c2cccc(C)c2)cc1.[Na+].
What is the InChIKey of sodium 3-[3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-2-(3-methylphenyl)propanoate?
The InChIKey is KLRLBERUVBWFDC-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H22Cl2N2O3.Na/c1-16-4-3-5-17(12-16)22(26(31)32)14-20-15-25(18-6-11-23(27)24(28)13-18)29-30(20)19-7-9-21(33-2)10-8-19;/h3-13,15,22H,14H2,1-2H3,(H,31,32);/q;+1/p-1.
What are the key properties of sodium 3-[3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-2-(3-methylphenyl)propanoate?
sodium 3-[3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-2-(3-methylphenyl)propanoate has a molecular weight of 503.36 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-2-(3-methylphenyl)propanoate is sourced from PubChem (CID 23672421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).