5-pyrrolidin-3-yl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonyl-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

C18H16F6N6O5S — CID 167889656

IUPAC5-pyrrolidin-3-yl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonyl-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NS(=O)(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1)c1cc(C2CCNC2)[nH]n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H15F3N6O3S.C2HF3O2/c17-16(18,19)15(24-25-15)10-1-3-11(4-2-10)29(27,28)23-14(26)13-7-12(21-22-13)9-5-6-20-8-9;3-2(4,5)1(6)7/h1-4,7,9,20H,5-6,8H2,(H,21,22)(H,23,26);(H,6,7)
InChIKeyIIZVVAXQLOAKBS-UHFFFAOYSA-N
MW542.42 g/mol
LogP2.42
Rot. Bonds5

About 5-pyrrolidin-3-yl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonyl-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

5-pyrrolidin-3-yl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonyl-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 167889656) has the molecular formula C18H16F6N6O5S and a molecular weight of 542.42 g/mol. Its IUPAC name is 5-pyrrolidin-3-yl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonyl-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-pyrrolidin-3-yl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonyl-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID167889656
Molecular FormulaC18H16F6N6O5S
Molecular Weight542.42 g/mol
Exact Mass542.08
IUPAC Name5-pyrrolidin-3-yl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonyl-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NS(=O)(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1)c1cc(C2CCNC2)[nH]n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H15F3N6O3S.C2HF3O2/c17-16(18,19)15(24-25-15)10-1-3-11(4-2-10)29(27,28)23-14(26)13-7-12(21-22-13)9-5-6-20-8-9;3-2(4,5)1(6)7/h1-4,7,9,20H,5-6,8H2,(H,21,22)(H,23,26);(H,6,7)
InChIKeyIIZVVAXQLOAKBS-UHFFFAOYSA-N
XLogP2.42
TPSA165.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.42
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-pyrrolidin-3-yl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonyl-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-pyrrolidin-3-yl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonyl-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 167889656) is 5-pyrrolidin-3-yl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonyl-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-pyrrolidin-3-yl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonyl-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-pyrrolidin-3-yl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonyl-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(NS(=O)(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1)c1cc(C2CCNC2)[nH]n1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-pyrrolidin-3-yl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonyl-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is IIZVVAXQLOAKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N6O3S.C2HF3O2/c17-16(18,19)15(24-25-15)10-1-3-11(4-2-10)29(27,28)23-14(26)13-7-12(21-22-13)9-5-6-20-8-9;3-2(4,5)1(6)7/h1-4,7,9,20H,5-6,8H2,(H,21,22)(H,23,26);(H,6,7).
What are the key properties of 5-pyrrolidin-3-yl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonyl-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
5-pyrrolidin-3-yl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonyl-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 542.42 g/mol, XLogP of 2.42, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyrrolidin-3-yl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonyl-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167889656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).