N-[(2-amino-6-fluorophenyl)methyl]-N-[2-(1,1-dioxothian-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

C19H22F4N4O3S — CID 90120714

IUPACN-[(2-amino-6-fluorophenyl)methyl]-N-[2-(1,1-dioxothian-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESNc1cccc(F)c1CN(CCC1CCS(=O)(=O)CC1)C(=O)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C19H22F4N4O3S/c20-14-2-1-3-15(24)13(14)11-27(7-4-12-5-8-31(29,30)9-6-12)18(28)16-10-17(26-25-16)19(21,22)23/h1-3,10,12H,4-9,11,24H2,(H,25,26)
InChIKeyGASMZUDGPKMAEI-UHFFFAOYSA-N
MW462.47 g/mol
LogP3.01
Rot. Bonds6

About N-[(2-amino-6-fluorophenyl)methyl]-N-[2-(1,1-dioxothian-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

N-[(2-amino-6-fluorophenyl)methyl]-N-[2-(1,1-dioxothian-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (PubChem CID 90120714) has the molecular formula C19H22F4N4O3S and a molecular weight of 462.47 g/mol. Its IUPAC name is N-[(2-amino-6-fluorophenyl)methyl]-N-[2-(1,1-dioxothian-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2-amino-6-fluorophenyl)methyl]-N-[2-(1,1-dioxothian-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
PubChem CID90120714
Molecular FormulaC19H22F4N4O3S
Molecular Weight462.47 g/mol
Exact Mass462.13
IUPAC NameN-[(2-amino-6-fluorophenyl)methyl]-N-[2-(1,1-dioxothian-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESNc1cccc(F)c1CN(CCC1CCS(=O)(=O)CC1)C(=O)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C19H22F4N4O3S/c20-14-2-1-3-15(24)13(14)11-27(7-4-12-5-8-31(29,30)9-6-12)18(28)16-10-17(26-25-16)19(21,22)23/h1-3,10,12H,4-9,11,24H2,(H,25,26)
InChIKeyGASMZUDGPKMAEI-UHFFFAOYSA-N
XLogP3.01
TPSA109.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-6-fluorophenyl)methyl]-N-[2-(1,1-dioxothian-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(2-amino-6-fluorophenyl)methyl]-N-[2-(1,1-dioxothian-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (CID 90120714) is N-[(2-amino-6-fluorophenyl)methyl]-N-[2-(1,1-dioxothian-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(2-amino-6-fluorophenyl)methyl]-N-[2-(1,1-dioxothian-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(2-amino-6-fluorophenyl)methyl]-N-[2-(1,1-dioxothian-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is Nc1cccc(F)c1CN(CCC1CCS(=O)(=O)CC1)C(=O)c1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of N-[(2-amino-6-fluorophenyl)methyl]-N-[2-(1,1-dioxothian-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is GASMZUDGPKMAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F4N4O3S/c20-14-2-1-3-15(24)13(14)11-27(7-4-12-5-8-31(29,30)9-6-12)18(28)16-10-17(26-25-16)19(21,22)23/h1-3,10,12H,4-9,11,24H2,(H,25,26).
What are the key properties of N-[(2-amino-6-fluorophenyl)methyl]-N-[2-(1,1-dioxothian-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
N-[(2-amino-6-fluorophenyl)methyl]-N-[2-(1,1-dioxothian-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 462.47 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-6-fluorophenyl)methyl]-N-[2-(1,1-dioxothian-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 90120714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).