N-methyl-N-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]ethanesulfonamide

C18H21F3N4O3S — CID 147467345

IUPACN-methyl-N-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N(C)c1cnn2c1CN(C(=O)Cc1cc(F)c(F)c(F)c1)[C@@H](C)C2
InChIInChI=1S/C18H21F3N4O3S/c1-4-29(27,28)23(3)15-8-22-25-9-11(2)24(10-16(15)25)17(26)7-12-5-13(19)18(21)14(20)6-12/h5-6,8,11H,4,7,9-10H2,1-3H3/t11-/m0/s1
InChIKeyFBBRDLKDWSZRBQ-NSHDSACASA-N
MW430.45 g/mol
LogP2.06
Rot. Bonds5

About N-methyl-N-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]ethanesulfonamide

N-methyl-N-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]ethanesulfonamide (PubChem CID 147467345) has the molecular formula C18H21F3N4O3S and a molecular weight of 430.45 g/mol. Its IUPAC name is N-methyl-N-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]ethanesulfonamide
PubChem CID147467345
Molecular FormulaC18H21F3N4O3S
Molecular Weight430.45 g/mol
Exact Mass430.13
IUPAC NameN-methyl-N-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N(C)c1cnn2c1CN(C(=O)Cc1cc(F)c(F)c(F)c1)[C@@H](C)C2
InChIInChI=1S/C18H21F3N4O3S/c1-4-29(27,28)23(3)15-8-22-25-9-11(2)24(10-16(15)25)17(26)7-12-5-13(19)18(21)14(20)6-12/h5-6,8,11H,4,7,9-10H2,1-3H3/t11-/m0/s1
InChIKeyFBBRDLKDWSZRBQ-NSHDSACASA-N
XLogP2.06
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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CID 166629924
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CID 176064170
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CID 49677286
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CID 121018708
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CID 56917012

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]ethanesulfonamide?
The IUPAC name of N-methyl-N-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]ethanesulfonamide (CID 147467345) is N-methyl-N-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]ethanesulfonamide.
What is the SMILES notation for N-methyl-N-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]ethanesulfonamide?
The canonical SMILES for N-methyl-N-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]ethanesulfonamide is CCS(=O)(=O)N(C)c1cnn2c1CN(C(=O)Cc1cc(F)c(F)c(F)c1)[C@@H](C)C2.
What is the InChIKey of N-methyl-N-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]ethanesulfonamide?
The InChIKey is FBBRDLKDWSZRBQ-NSHDSACASA-N. The full InChI is InChI=1S/C18H21F3N4O3S/c1-4-29(27,28)23(3)15-8-22-25-9-11(2)24(10-16(15)25)17(26)7-12-5-13(19)18(21)14(20)6-12/h5-6,8,11H,4,7,9-10H2,1-3H3/t11-/m0/s1.
What are the key properties of N-methyl-N-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]ethanesulfonamide?
N-methyl-N-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]ethanesulfonamide has a molecular weight of 430.45 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]ethanesulfonamide is sourced from PubChem (CID 147467345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).