4-[4-chloro-3-(cyclopropylmethylsulfonyl)-2-methylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one

C19H21ClN2O4S — CID 67159120

IUPAC4-[4-chloro-3-(cyclopropylmethylsulfonyl)-2-methylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one
SMILESCc1c(C(=O)c2c(C3CC3)[nH]n(C)c2=O)ccc(Cl)c1S(=O)(=O)CC1CC1
InChIInChI=1S/C19H21ClN2O4S/c1-10-13(7-8-14(20)18(10)27(25,26)9-11-3-4-11)17(23)15-16(12-5-6-12)21-22(2)19(15)24/h7-8,11-12,21H,3-6,9H2,1-2H3
InChIKeyKLTAQEAINUHKKH-UHFFFAOYSA-N
MW408.91 g/mol
LogP2.97
Rot. Bonds6

About 4-[4-chloro-3-(cyclopropylmethylsulfonyl)-2-methylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one

4-[4-chloro-3-(cyclopropylmethylsulfonyl)-2-methylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one (PubChem CID 67159120) has the molecular formula C19H21ClN2O4S and a molecular weight of 408.91 g/mol. Its IUPAC name is 4-[4-chloro-3-(cyclopropylmethylsulfonyl)-2-methylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[4-chloro-3-(cyclopropylmethylsulfonyl)-2-methylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one
PubChem CID67159120
Molecular FormulaC19H21ClN2O4S
Molecular Weight408.91 g/mol
Exact Mass408.09
IUPAC Name4-[4-chloro-3-(cyclopropylmethylsulfonyl)-2-methylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one
SMILESCc1c(C(=O)c2c(C3CC3)[nH]n(C)c2=O)ccc(Cl)c1S(=O)(=O)CC1CC1
InChIInChI=1S/C19H21ClN2O4S/c1-10-13(7-8-14(20)18(10)27(25,26)9-11-3-4-11)17(23)15-16(12-5-6-12)21-22(2)19(15)24/h7-8,11-12,21H,3-6,9H2,1-2H3
InChIKeyKLTAQEAINUHKKH-UHFFFAOYSA-N
XLogP2.97
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(cyclopropylmethylsulfonyl)-2-methylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[4-chloro-3-(cyclopropylmethylsulfonyl)-2-methylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one (CID 67159120) is 4-[4-chloro-3-(cyclopropylmethylsulfonyl)-2-methylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[4-chloro-3-(cyclopropylmethylsulfonyl)-2-methylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[4-chloro-3-(cyclopropylmethylsulfonyl)-2-methylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one is Cc1c(C(=O)c2c(C3CC3)[nH]n(C)c2=O)ccc(Cl)c1S(=O)(=O)CC1CC1.
What is the InChIKey of 4-[4-chloro-3-(cyclopropylmethylsulfonyl)-2-methylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one?
The InChIKey is KLTAQEAINUHKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4S/c1-10-13(7-8-14(20)18(10)27(25,26)9-11-3-4-11)17(23)15-16(12-5-6-12)21-22(2)19(15)24/h7-8,11-12,21H,3-6,9H2,1-2H3.
What are the key properties of 4-[4-chloro-3-(cyclopropylmethylsulfonyl)-2-methylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one?
4-[4-chloro-3-(cyclopropylmethylsulfonyl)-2-methylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one has a molecular weight of 408.91 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(cyclopropylmethylsulfonyl)-2-methylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 67159120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).