4-[3-(cyclopropylmethylamino)-2-fluoro-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one

C17H20FN3O4S — CID 145492954

IUPAC4-[3-(cyclopropylmethylamino)-2-fluoro-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(NCC3CC3)c2F)c1=O
InChIInChI=1S/C17H20FN3O4S/c1-3-21-17(23)12(9-20-21)16(22)11-6-7-13(26(2,24)25)15(14(11)18)19-8-10-4-5-10/h6-7,9-10,19-20H,3-5,8H2,1-2H3
InChIKeyHARVTSGFRSALHW-UHFFFAOYSA-N
MW381.43 g/mol
LogP1.79
Rot. Bonds7

About 4-[3-(cyclopropylmethylamino)-2-fluoro-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one

4-[3-(cyclopropylmethylamino)-2-fluoro-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one (PubChem CID 145492954) has the molecular formula C17H20FN3O4S and a molecular weight of 381.43 g/mol. Its IUPAC name is 4-[3-(cyclopropylmethylamino)-2-fluoro-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[3-(cyclopropylmethylamino)-2-fluoro-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
PubChem CID145492954
Molecular FormulaC17H20FN3O4S
Molecular Weight381.43 g/mol
Exact Mass381.12
IUPAC Name4-[3-(cyclopropylmethylamino)-2-fluoro-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(NCC3CC3)c2F)c1=O
InChIInChI=1S/C17H20FN3O4S/c1-3-21-17(23)12(9-20-21)16(22)11-6-7-13(26(2,24)25)15(14(11)18)19-8-10-4-5-10/h6-7,9-10,19-20H,3-5,8H2,1-2H3
InChIKeyHARVTSGFRSALHW-UHFFFAOYSA-N
XLogP1.79
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylphenyl]-2,2,2-trifluoroacetamide
CID 87677979
2,2,2-trifluoro-N-[2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]acetamide
CID 87678603
4-[3-(3-ethoxypropylamino)-2-fluoro-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 145492948
4-[2-fluoro-4-methylsulfonyl-3-(propan-2-ylamino)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 145492949
4-[3-[amino(cyclopropylmethyl)amino]-2-fluoro-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 145492951
4-[2-fluoro-3-(3-methoxypropylamino)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 145492952
4-(3-amino-2-fluoro-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one
CID 145492953
4-[3-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
CID 145492962
5-cyclopropyl-4-[3-(2-ethoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
CID 11524617
4-[3-(2-methoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 11614705
4-[3-(2-methoxyethylamino)-2-(methylsulfanylmethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 18439585
4-[3-(2-ethoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
CID 25022361

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropylmethylamino)-2-fluoro-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[3-(cyclopropylmethylamino)-2-fluoro-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one (CID 145492954) is 4-[3-(cyclopropylmethylamino)-2-fluoro-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[3-(cyclopropylmethylamino)-2-fluoro-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[3-(cyclopropylmethylamino)-2-fluoro-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(NCC3CC3)c2F)c1=O.
What is the InChIKey of 4-[3-(cyclopropylmethylamino)-2-fluoro-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
The InChIKey is HARVTSGFRSALHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O4S/c1-3-21-17(23)12(9-20-21)16(22)11-6-7-13(26(2,24)25)15(14(11)18)19-8-10-4-5-10/h6-7,9-10,19-20H,3-5,8H2,1-2H3.
What are the key properties of 4-[3-(cyclopropylmethylamino)-2-fluoro-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
4-[3-(cyclopropylmethylamino)-2-fluoro-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one has a molecular weight of 381.43 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropylmethylamino)-2-fluoro-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one is sourced from PubChem (CID 145492954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).