(2R)-2-(4-iodo-3,5-dimethylpyrazol-1-yl)butanedioate

C9H9IN2O4-2 — CID 7481882

IUPAC(2R)-2-(4-iodo-3,5-dimethylpyrazol-1-yl)butanedioate
SMILESCc1nn([C@H](CC(=O)[O-])C(=O)[O-])c(C)c1I
InChIInChI=1S/C9H11IN2O4/c1-4-8(10)5(2)12(11-4)6(9(15)16)3-7(13)14/h6H,3H2,1-2H3,(H,13,14)(H,15,16)/p-2/t6-/m1/s1
InChIKeyCZYKXQRLUCGMLZ-ZCFIWIBFSA-L
MW336.09 g/mol
LogP-1.46
Rot. Bonds4

About (2R)-2-(4-iodo-3,5-dimethylpyrazol-1-yl)butanedioate

(2R)-2-(4-iodo-3,5-dimethylpyrazol-1-yl)butanedioate (PubChem CID 7481882) has the molecular formula C9H9IN2O4-2 and a molecular weight of 336.09 g/mol. Its IUPAC name is (2R)-2-(4-iodo-3,5-dimethylpyrazol-1-yl)butanedioate.

Molecular Properties

Compound Name(2R)-2-(4-iodo-3,5-dimethylpyrazol-1-yl)butanedioate
PubChem CID7481882
Molecular FormulaC9H9IN2O4-2
Molecular Weight336.09 g/mol
Exact Mass335.96
IUPAC Name(2R)-2-(4-iodo-3,5-dimethylpyrazol-1-yl)butanedioate
SMILESCc1nn([C@H](CC(=O)[O-])C(=O)[O-])c(C)c1I
InChIInChI=1S/C9H11IN2O4/c1-4-8(10)5(2)12(11-4)6(9(15)16)3-7(13)14/h6H,3H2,1-2H3,(H,13,14)(H,15,16)/p-2/t6-/m1/s1
InChIKeyCZYKXQRLUCGMLZ-ZCFIWIBFSA-L
XLogP-1.46
TPSA98.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.09
LogP ≤ 5-1.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethyl-1H-pyrazol-1-yl)succinic acid
CID 2791626
2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)succinic acid
CID 2827025
2-(4-Iodo-3,5-dimethyl-1H-pyrazol-1-yl)succinic acid
CID 616666
2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)butanedioic acid
CID 2828711
3-(4-iodo-3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid
CID 25247186
3-(3,5-dimethyl-1H-pyrazol-1-yl)dihydrofuran-2,5-dione
CID 3718915
ethyl (4-iodo-3,5-dimethyl-1H-pyrazol-1-yl)acetate
CID 44120855
methyl 2-(4-iodo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)propanoate
CID 121211560
2-(4-iodo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)propanoic acid
CID 121211561
(2R)-2-[5-(difluoromethyl)-4-iodo-3-methylpyrazol-1-yl]butanoic acid
CID 125724780
(2S)-2-[5-(difluoromethyl)-4-iodo-3-methylpyrazol-1-yl]butanoic acid
CID 125724781
(3S)-3-[5-(difluoromethyl)-4-iodo-3-methylpyrazol-1-yl]butanoic acid
CID 125725012

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-iodo-3,5-dimethylpyrazol-1-yl)butanedioate?
The IUPAC name of (2R)-2-(4-iodo-3,5-dimethylpyrazol-1-yl)butanedioate (CID 7481882) is (2R)-2-(4-iodo-3,5-dimethylpyrazol-1-yl)butanedioate.
What is the SMILES notation for (2R)-2-(4-iodo-3,5-dimethylpyrazol-1-yl)butanedioate?
The canonical SMILES for (2R)-2-(4-iodo-3,5-dimethylpyrazol-1-yl)butanedioate is Cc1nn([C@H](CC(=O)[O-])C(=O)[O-])c(C)c1I.
What is the InChIKey of (2R)-2-(4-iodo-3,5-dimethylpyrazol-1-yl)butanedioate?
The InChIKey is CZYKXQRLUCGMLZ-ZCFIWIBFSA-L. The full InChI is InChI=1S/C9H11IN2O4/c1-4-8(10)5(2)12(11-4)6(9(15)16)3-7(13)14/h6H,3H2,1-2H3,(H,13,14)(H,15,16)/p-2/t6-/m1/s1.
What are the key properties of (2R)-2-(4-iodo-3,5-dimethylpyrazol-1-yl)butanedioate?
(2R)-2-(4-iodo-3,5-dimethylpyrazol-1-yl)butanedioate has a molecular weight of 336.09 g/mol, XLogP of -1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-iodo-3,5-dimethylpyrazol-1-yl)butanedioate is sourced from PubChem (CID 7481882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).