4-[3-[amino(cyclopropylmethyl)amino]-2-fluoro-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one

C17H21FN4O4S — CID 145492951

IUPAC4-[3-[amino(cyclopropylmethyl)amino]-2-fluoro-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(N(N)CC2CC2)c1F
InChIInChI=1S/C17H21FN4O4S/c1-9-13(17(24)21(2)20-9)16(23)11-6-7-12(27(3,25)26)15(14(11)18)22(19)8-10-4-5-10/h6-7,10,20H,4-5,8,19H2,1-3H3
InChIKeyYPRJYWYDHOFRNX-UHFFFAOYSA-N
MW396.44 g/mol
LogP0.89
Rot. Bonds6

About 4-[3-[amino(cyclopropylmethyl)amino]-2-fluoro-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one

4-[3-[amino(cyclopropylmethyl)amino]-2-fluoro-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 145492951) has the molecular formula C17H21FN4O4S and a molecular weight of 396.44 g/mol. Its IUPAC name is 4-[3-[amino(cyclopropylmethyl)amino]-2-fluoro-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[3-[amino(cyclopropylmethyl)amino]-2-fluoro-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID145492951
Molecular FormulaC17H21FN4O4S
Molecular Weight396.44 g/mol
Exact Mass396.13
IUPAC Name4-[3-[amino(cyclopropylmethyl)amino]-2-fluoro-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(N(N)CC2CC2)c1F
InChIInChI=1S/C17H21FN4O4S/c1-9-13(17(24)21(2)20-9)16(23)11-6-7-12(27(3,25)26)15(14(11)18)22(19)8-10-4-5-10/h6-7,10,20H,4-5,8,19H2,1-3H3
InChIKeyYPRJYWYDHOFRNX-UHFFFAOYSA-N
XLogP0.89
TPSA118.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[amino(cyclopropylmethyl)amino]-2-fluoro-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[3-[amino(cyclopropylmethyl)amino]-2-fluoro-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one (CID 145492951) is 4-[3-[amino(cyclopropylmethyl)amino]-2-fluoro-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[3-[amino(cyclopropylmethyl)amino]-2-fluoro-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[3-[amino(cyclopropylmethyl)amino]-2-fluoro-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one is Cc1[nH]n(C)c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(N(N)CC2CC2)c1F.
What is the InChIKey of 4-[3-[amino(cyclopropylmethyl)amino]-2-fluoro-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is YPRJYWYDHOFRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O4S/c1-9-13(17(24)21(2)20-9)16(23)11-6-7-12(27(3,25)26)15(14(11)18)22(19)8-10-4-5-10/h6-7,10,20H,4-5,8,19H2,1-3H3.
What are the key properties of 4-[3-[amino(cyclopropylmethyl)amino]-2-fluoro-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
4-[3-[amino(cyclopropylmethyl)amino]-2-fluoro-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 396.44 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[amino(cyclopropylmethyl)amino]-2-fluoro-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 145492951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).