sodium 1-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylate

C19H14BrCl2N2NaO3 — CID 46926351

IUPACsodium 1-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylate
SMILESCc1cc(C(=O)[O-])nn1Cc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl.[Na+]
InChIInChI=1S/C19H15BrCl2N2O3.Na/c1-11-6-17(19(25)26)23-24(11)9-13-7-14(20)3-5-18(13)27-10-12-2-4-15(21)8-16(12)22;/h2-8H,9-10H2,1H3,(H,25,26);/q;+1/p-1
InChIKeyVUHLMQBRDICYHO-UHFFFAOYSA-M
MW492.13 g/mol
LogP1.26
Rot. Bonds6

About sodium 1-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylate

sodium 1-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylate (PubChem CID 46926351) has the molecular formula C19H14BrCl2N2NaO3 and a molecular weight of 492.13 g/mol. Its IUPAC name is sodium 1-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namesodium 1-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylate
PubChem CID46926351
Molecular FormulaC19H14BrCl2N2NaO3
Molecular Weight492.13 g/mol
Exact Mass489.95
IUPAC Namesodium 1-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylate
SMILESCc1cc(C(=O)[O-])nn1Cc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl.[Na+]
InChIInChI=1S/C19H15BrCl2N2O3.Na/c1-11-6-17(19(25)26)23-24(11)9-13-7-14(20)3-5-18(13)27-10-12-2-4-15(21)8-16(12)22;/h2-8H,9-10H2,1H3,(H,25,26);/q;+1/p-1
InChIKeyVUHLMQBRDICYHO-UHFFFAOYSA-M
XLogP1.26
TPSA67.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.13
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 1-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylate?
The IUPAC name of sodium 1-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylate (CID 46926351) is sodium 1-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for sodium 1-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylate?
The canonical SMILES for sodium 1-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylate is Cc1cc(C(=O)[O-])nn1Cc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl.[Na+].
What is the InChIKey of sodium 1-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylate?
The InChIKey is VUHLMQBRDICYHO-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H15BrCl2N2O3.Na/c1-11-6-17(19(25)26)23-24(11)9-13-7-14(20)3-5-18(13)27-10-12-2-4-15(21)8-16(12)22;/h2-8H,9-10H2,1H3,(H,25,26);/q;+1/p-1.
What are the key properties of sodium 1-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylate?
sodium 1-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylate has a molecular weight of 492.13 g/mol, XLogP of 1.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 46926351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).