sodium 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carboxylate

C16H18ClN2NaO3 — CID 23696344

IUPACsodium 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carboxylate
SMILESCc1cc(C(=O)[O-])nn1Cc1cc(Cl)ccc1OCC(C)C.[Na+]
InChIInChI=1S/C16H19ClN2O3.Na/c1-10(2)9-22-15-5-4-13(17)7-12(15)8-19-11(3)6-14(18-19)16(20)21;/h4-7,10H,8-9H2,1-3H3,(H,20,21);/q;+1/p-1
InChIKeyWFSQNYSMILXJKY-UHFFFAOYSA-M
MW344.77 g/mol
LogP-0.70
Rot. Bonds6

About sodium 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carboxylate

sodium 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carboxylate (PubChem CID 23696344) has the molecular formula C16H18ClN2NaO3 and a molecular weight of 344.77 g/mol. Its IUPAC name is sodium 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namesodium 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carboxylate
PubChem CID23696344
Molecular FormulaC16H18ClN2NaO3
Molecular Weight344.77 g/mol
Exact Mass344.09
IUPAC Namesodium 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carboxylate
SMILESCc1cc(C(=O)[O-])nn1Cc1cc(Cl)ccc1OCC(C)C.[Na+]
InChIInChI=1S/C16H19ClN2O3.Na/c1-10(2)9-22-15-5-4-13(17)7-12(15)8-19-11(3)6-14(18-19)16(20)21;/h4-7,10H,8-9H2,1-3H3,(H,20,21);/q;+1/p-1
InChIKeyWFSQNYSMILXJKY-UHFFFAOYSA-M
XLogP-0.70
TPSA67.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.77
LogP ≤ 5-0.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 44568665
1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carbonyl chloride
CID 87620376
[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-(2-trimethylsilylethyl)carbamic acid
CID 68908599
1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride
CID 44568757
1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-(4-formyl-2-methoxyphenyl)-5-methylpyrazole-3-carboxamide;1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)-2-methoxyphenyl]-5-methylpyrazole-3-carboxamide
CID 158138216
1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 86688727
1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11383800
N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-[1-(2-methylpropylamino)ethyl]benzamide;hydrochloride
CID 44568629
3-[4-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-oxopiperazin-1-yl]propanamide;hydrochloride
CID 68910714
ethyl 1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylate
CID 86688726
1-[[5-chloro-2-(3-methylbutyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 71124177
N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(ethylaminomethyl)-2-fluorobenzamide;hydrochloride
CID 68911995

Frequently Asked Questions

What is the IUPAC name of sodium 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carboxylate?
The IUPAC name of sodium 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carboxylate (CID 23696344) is sodium 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for sodium 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carboxylate?
The canonical SMILES for sodium 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carboxylate is Cc1cc(C(=O)[O-])nn1Cc1cc(Cl)ccc1OCC(C)C.[Na+].
What is the InChIKey of sodium 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carboxylate?
The InChIKey is WFSQNYSMILXJKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19ClN2O3.Na/c1-10(2)9-22-15-5-4-13(17)7-12(15)8-19-11(3)6-14(18-19)16(20)21;/h4-7,10H,8-9H2,1-3H3,(H,20,21);/q;+1/p-1.
What are the key properties of sodium 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carboxylate?
sodium 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carboxylate has a molecular weight of 344.77 g/mol, XLogP of -0.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 23696344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).