5-cyclopropyl-4-[2,4-dichloro-3-(cyclopropylmethylsulfonyl)benzoyl]-2-methyl-1H-pyrazol-3-one

C18H18Cl2N2O4S — CID 59862109

IUPAC5-cyclopropyl-4-[2,4-dichloro-3-(cyclopropylmethylsulfonyl)benzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]c(C2CC2)c(C(=O)c2ccc(Cl)c(S(=O)(=O)CC3CC3)c2Cl)c1=O
InChIInChI=1S/C18H18Cl2N2O4S/c1-22-18(24)13(15(21-22)10-4-5-10)16(23)11-6-7-12(19)17(14(11)20)27(25,26)8-9-2-3-9/h6-7,9-10,21H,2-5,8H2,1H3
InChIKeyRTAAZSMLUWMYPD-UHFFFAOYSA-N
MW429.33 g/mol
LogP3.31
Rot. Bonds6

About 5-cyclopropyl-4-[2,4-dichloro-3-(cyclopropylmethylsulfonyl)benzoyl]-2-methyl-1H-pyrazol-3-one

5-cyclopropyl-4-[2,4-dichloro-3-(cyclopropylmethylsulfonyl)benzoyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 59862109) has the molecular formula C18H18Cl2N2O4S and a molecular weight of 429.33 g/mol. Its IUPAC name is 5-cyclopropyl-4-[2,4-dichloro-3-(cyclopropylmethylsulfonyl)benzoyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-cyclopropyl-4-[2,4-dichloro-3-(cyclopropylmethylsulfonyl)benzoyl]-2-methyl-1H-pyrazol-3-one
PubChem CID59862109
Molecular FormulaC18H18Cl2N2O4S
Molecular Weight429.33 g/mol
Exact Mass428.04
IUPAC Name5-cyclopropyl-4-[2,4-dichloro-3-(cyclopropylmethylsulfonyl)benzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]c(C2CC2)c(C(=O)c2ccc(Cl)c(S(=O)(=O)CC3CC3)c2Cl)c1=O
InChIInChI=1S/C18H18Cl2N2O4S/c1-22-18(24)13(15(21-22)10-4-5-10)16(23)11-6-7-12(19)17(14(11)20)27(25,26)8-9-2-3-9/h6-7,9-10,21H,2-5,8H2,1H3
InChIKeyRTAAZSMLUWMYPD-UHFFFAOYSA-N
XLogP3.31
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.33
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[2,4-dichloro-3-(cyclopropylmethylsulfonyl)benzoyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 5-cyclopropyl-4-[2,4-dichloro-3-(cyclopropylmethylsulfonyl)benzoyl]-2-methyl-1H-pyrazol-3-one (CID 59862109) is 5-cyclopropyl-4-[2,4-dichloro-3-(cyclopropylmethylsulfonyl)benzoyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-cyclopropyl-4-[2,4-dichloro-3-(cyclopropylmethylsulfonyl)benzoyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 5-cyclopropyl-4-[2,4-dichloro-3-(cyclopropylmethylsulfonyl)benzoyl]-2-methyl-1H-pyrazol-3-one is Cn1[nH]c(C2CC2)c(C(=O)c2ccc(Cl)c(S(=O)(=O)CC3CC3)c2Cl)c1=O.
What is the InChIKey of 5-cyclopropyl-4-[2,4-dichloro-3-(cyclopropylmethylsulfonyl)benzoyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is RTAAZSMLUWMYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O4S/c1-22-18(24)13(15(21-22)10-4-5-10)16(23)11-6-7-12(19)17(14(11)20)27(25,26)8-9-2-3-9/h6-7,9-10,21H,2-5,8H2,1H3.
What are the key properties of 5-cyclopropyl-4-[2,4-dichloro-3-(cyclopropylmethylsulfonyl)benzoyl]-2-methyl-1H-pyrazol-3-one?
5-cyclopropyl-4-[2,4-dichloro-3-(cyclopropylmethylsulfonyl)benzoyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 429.33 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[2,4-dichloro-3-(cyclopropylmethylsulfonyl)benzoyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 59862109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).