sodium;hydride;1-[(4-methoxyphenyl)methyl]-4-methylpyrazole-3-sulfinic acid

C12H15N2NaO3S — CID 175439861

IUPACsodium;hydride;1-[(4-methoxyphenyl)methyl]-4-methylpyrazole-3-sulfinic acid
SMILESCOc1ccc(Cn2cc(C)c(S(=O)O)n2)cc1.[H-].[Na+]
InChIInChI=1S/C12H14N2O3S.Na.H/c1-9-7-14(13-12(9)18(15)16)8-10-3-5-11(17-2)6-4-10;;/h3-7H,8H2,1-2H3,(H,15,16);;/q;+1;-1
InChIKeyNMGLNABFAJWGHI-UHFFFAOYSA-N
MW290.32 g/mol
LogP-1.05
Rot. Bonds4

About sodium;hydride;1-[(4-methoxyphenyl)methyl]-4-methylpyrazole-3-sulfinic acid

sodium;hydride;1-[(4-methoxyphenyl)methyl]-4-methylpyrazole-3-sulfinic acid (PubChem CID 175439861) has the molecular formula C12H15N2NaO3S and a molecular weight of 290.32 g/mol. Its IUPAC name is sodium;hydride;1-[(4-methoxyphenyl)methyl]-4-methylpyrazole-3-sulfinic acid.

Molecular Properties

Compound Namesodium;hydride;1-[(4-methoxyphenyl)methyl]-4-methylpyrazole-3-sulfinic acid
PubChem CID175439861
Molecular FormulaC12H15N2NaO3S
Molecular Weight290.32 g/mol
Exact Mass290.07
IUPAC Namesodium;hydride;1-[(4-methoxyphenyl)methyl]-4-methylpyrazole-3-sulfinic acid
SMILESCOc1ccc(Cn2cc(C)c(S(=O)O)n2)cc1.[H-].[Na+]
InChIInChI=1S/C12H14N2O3S.Na.H/c1-9-7-14(13-12(9)18(15)16)8-10-3-5-11(17-2)6-4-10;;/h3-7H,8H2,1-2H3,(H,15,16);;/q;+1;-1
InChIKeyNMGLNABFAJWGHI-UHFFFAOYSA-N
XLogP-1.05
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 5-1.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

[3-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methanol
CID 174330913
2-[4-fluoro-2-[(4-methoxyphenyl)methyl]indazol-6-yl]acetic acid
CID 155588706
3-bromo-4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazole
CID 118618664
1-[3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone
CID 66668959
2-[(4-methoxyphenyl)methyl]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 154637502
3-amino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbaldehyde
CID 138111408
4-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-3H-1,3-thiazol-2-one
CID 66889076
1-[(4-methoxyphenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole
CID 118678592
1-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone
CID 66668568
3-iodo-1-[(4-methoxyphenyl)methyl]pyrazole
CID 122574019
1-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone
CID 83894143
1-[(4-methoxyphenyl)methyl]-3-methyl-4-(4-nitrophenoxy)pyrazole
CID 174580999

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;1-[(4-methoxyphenyl)methyl]-4-methylpyrazole-3-sulfinic acid?
The IUPAC name of sodium;hydride;1-[(4-methoxyphenyl)methyl]-4-methylpyrazole-3-sulfinic acid (CID 175439861) is sodium;hydride;1-[(4-methoxyphenyl)methyl]-4-methylpyrazole-3-sulfinic acid.
What is the SMILES notation for sodium;hydride;1-[(4-methoxyphenyl)methyl]-4-methylpyrazole-3-sulfinic acid?
The canonical SMILES for sodium;hydride;1-[(4-methoxyphenyl)methyl]-4-methylpyrazole-3-sulfinic acid is COc1ccc(Cn2cc(C)c(S(=O)O)n2)cc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;1-[(4-methoxyphenyl)methyl]-4-methylpyrazole-3-sulfinic acid?
The InChIKey is NMGLNABFAJWGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S.Na.H/c1-9-7-14(13-12(9)18(15)16)8-10-3-5-11(17-2)6-4-10;;/h3-7H,8H2,1-2H3,(H,15,16);;/q;+1;-1.
What are the key properties of sodium;hydride;1-[(4-methoxyphenyl)methyl]-4-methylpyrazole-3-sulfinic acid?
sodium;hydride;1-[(4-methoxyphenyl)methyl]-4-methylpyrazole-3-sulfinic acid has a molecular weight of 290.32 g/mol, XLogP of -1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;1-[(4-methoxyphenyl)methyl]-4-methylpyrazole-3-sulfinic acid is sourced from PubChem (CID 175439861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).