[1-(carboxymethyl)-4-chloro-5-methylpyrazol-3-yl]-methyl-oxoazanium

C7H9ClN3O3+ — CID 90126928

IUPAC[1-(carboxymethyl)-4-chloro-5-methylpyrazol-3-yl]-methyl-oxoazanium
SMILESCc1c(Cl)c([N+](C)=O)nn1CC(=O)O
InChIInChI=1S/C7H8ClN3O3/c1-4-6(8)7(10(2)14)9-11(4)3-5(12)13/h3H2,1-2H3/p+1
InChIKeyNAYFGANQMUMGCY-UHFFFAOYSA-O
MW218.62 g/mol
LogP0.97
Rot. Bonds3

About [1-(carboxymethyl)-4-chloro-5-methylpyrazol-3-yl]-methyl-oxoazanium

[1-(carboxymethyl)-4-chloro-5-methylpyrazol-3-yl]-methyl-oxoazanium (PubChem CID 90126928) has the molecular formula C7H9ClN3O3+ and a molecular weight of 218.62 g/mol. Its IUPAC name is [1-(carboxymethyl)-4-chloro-5-methylpyrazol-3-yl]-methyl-oxoazanium.

Molecular Properties

Compound Name[1-(carboxymethyl)-4-chloro-5-methylpyrazol-3-yl]-methyl-oxoazanium
PubChem CID90126928
Molecular FormulaC7H9ClN3O3+
Molecular Weight218.62 g/mol
Exact Mass218.03
IUPAC Name[1-(carboxymethyl)-4-chloro-5-methylpyrazol-3-yl]-methyl-oxoazanium
SMILESCc1c(Cl)c([N+](C)=O)nn1CC(=O)O
InChIInChI=1S/C7H8ClN3O3/c1-4-6(8)7(10(2)14)9-11(4)3-5(12)13/h3H2,1-2H3/p+1
InChIKeyNAYFGANQMUMGCY-UHFFFAOYSA-O
XLogP0.97
TPSA75.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.62
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-3-methoxycarbonyl-5-methylpyrazol-1-yl)acetic acid
CID 167747654
2-(4,5-dichloro-3-nitro-6-oxopyridazin-1-yl)acetic acid
CID 16785690
2-(3-iodo-4,5-dimethylpyrazol-1-yl)acetic acid
CID 70967659
2-(4-chloro-5-methyl-3-pyridin-3-ylpyrazol-1-yl)acetic acid
CID 150087944
2-[4-chloro-5-methyl-3-(1,3-oxazol-2-yl)pyrazol-1-yl]acetic acid
CID 59813981
N-[(2S)-butan-2-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 749073
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 749103
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 993821
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 1019735
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]acetamide
CID 19529447
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 879108
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl chloride
CID 19620719

Frequently Asked Questions

What is the IUPAC name of [1-(carboxymethyl)-4-chloro-5-methylpyrazol-3-yl]-methyl-oxoazanium?
The IUPAC name of [1-(carboxymethyl)-4-chloro-5-methylpyrazol-3-yl]-methyl-oxoazanium (CID 90126928) is [1-(carboxymethyl)-4-chloro-5-methylpyrazol-3-yl]-methyl-oxoazanium.
What is the SMILES notation for [1-(carboxymethyl)-4-chloro-5-methylpyrazol-3-yl]-methyl-oxoazanium?
The canonical SMILES for [1-(carboxymethyl)-4-chloro-5-methylpyrazol-3-yl]-methyl-oxoazanium is Cc1c(Cl)c([N+](C)=O)nn1CC(=O)O.
What is the InChIKey of [1-(carboxymethyl)-4-chloro-5-methylpyrazol-3-yl]-methyl-oxoazanium?
The InChIKey is NAYFGANQMUMGCY-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H8ClN3O3/c1-4-6(8)7(10(2)14)9-11(4)3-5(12)13/h3H2,1-2H3/p+1.
What are the key properties of [1-(carboxymethyl)-4-chloro-5-methylpyrazol-3-yl]-methyl-oxoazanium?
[1-(carboxymethyl)-4-chloro-5-methylpyrazol-3-yl]-methyl-oxoazanium has a molecular weight of 218.62 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carboxymethyl)-4-chloro-5-methylpyrazol-3-yl]-methyl-oxoazanium is sourced from PubChem (CID 90126928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).