methyl 2-(2-chloro-6-methylphenyl)-4-nitroso-3-oxo-1H-pyrazole-5-carboxylate

C12H10ClN3O4 — CID 3738830

IUPACmethyl 2-(2-chloro-6-methylphenyl)-4-nitroso-3-oxo-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]n(-c2c(C)cccc2Cl)c(=O)c1N=O
InChIInChI=1S/C12H10ClN3O4/c1-6-4-3-5-7(13)10(6)16-11(17)8(15-19)9(14-16)12(18)20-2/h3-5,14H,1-2H3
InChIKeyKCBXPLSWNCIYNC-UHFFFAOYSA-N
MW295.68 g/mol
LogP2.31
Rot. Bonds3

About methyl 2-(2-chloro-6-methylphenyl)-4-nitroso-3-oxo-1H-pyrazole-5-carboxylate

methyl 2-(2-chloro-6-methylphenyl)-4-nitroso-3-oxo-1H-pyrazole-5-carboxylate (PubChem CID 3738830) has the molecular formula C12H10ClN3O4 and a molecular weight of 295.68 g/mol. Its IUPAC name is methyl 2-(2-chloro-6-methylphenyl)-4-nitroso-3-oxo-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-chloro-6-methylphenyl)-4-nitroso-3-oxo-1H-pyrazole-5-carboxylate
PubChem CID3738830
Molecular FormulaC12H10ClN3O4
Molecular Weight295.68 g/mol
Exact Mass295.04
IUPAC Namemethyl 2-(2-chloro-6-methylphenyl)-4-nitroso-3-oxo-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]n(-c2c(C)cccc2Cl)c(=O)c1N=O
InChIInChI=1S/C12H10ClN3O4/c1-6-4-3-5-7(13)10(6)16-11(17)8(15-19)9(14-16)12(18)20-2/h3-5,14H,1-2H3
InChIKeyKCBXPLSWNCIYNC-UHFFFAOYSA-N
XLogP2.31
TPSA93.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.68
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloro-6-methylphenyl)-4-nitroso-3-oxo-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 2-(2-chloro-6-methylphenyl)-4-nitroso-3-oxo-1H-pyrazole-5-carboxylate (CID 3738830) is methyl 2-(2-chloro-6-methylphenyl)-4-nitroso-3-oxo-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 2-(2-chloro-6-methylphenyl)-4-nitroso-3-oxo-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 2-(2-chloro-6-methylphenyl)-4-nitroso-3-oxo-1H-pyrazole-5-carboxylate is COC(=O)c1[nH]n(-c2c(C)cccc2Cl)c(=O)c1N=O.
What is the InChIKey of methyl 2-(2-chloro-6-methylphenyl)-4-nitroso-3-oxo-1H-pyrazole-5-carboxylate?
The InChIKey is KCBXPLSWNCIYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O4/c1-6-4-3-5-7(13)10(6)16-11(17)8(15-19)9(14-16)12(18)20-2/h3-5,14H,1-2H3.
What are the key properties of methyl 2-(2-chloro-6-methylphenyl)-4-nitroso-3-oxo-1H-pyrazole-5-carboxylate?
methyl 2-(2-chloro-6-methylphenyl)-4-nitroso-3-oxo-1H-pyrazole-5-carboxylate has a molecular weight of 295.68 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloro-6-methylphenyl)-4-nitroso-3-oxo-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 3738830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).