ethyl 5-[[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]-1H-pyrazole-4-carboxylate;2,2,2-trifluoroacetic acid

C19H30F3N5O7S — CID 167893153

IUPACethyl 5-[[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]-1H-pyrazole-4-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)N1CCCN(CC(=O)N(CC)CC)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H29N5O5S.C2HF3O2/c1-4-21(5-2)15(23)13-20-8-7-9-22(11-10-20)28(25,26)16-14(12-18-19-16)17(24)27-6-3;3-2(4,5)1(6)7/h12H,4-11,13H2,1-3H3,(H,18,19);(H,6,7)
InChIKeyBZZOBPCTTRTISS-UHFFFAOYSA-N
MW529.54 g/mol
LogP0.78
Rot. Bonds8

About ethyl 5-[[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]-1H-pyrazole-4-carboxylate;2,2,2-trifluoroacetic acid

ethyl 5-[[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]-1H-pyrazole-4-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 167893153) has the molecular formula C19H30F3N5O7S and a molecular weight of 529.54 g/mol. Its IUPAC name is ethyl 5-[[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]-1H-pyrazole-4-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 5-[[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]-1H-pyrazole-4-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID167893153
Molecular FormulaC19H30F3N5O7S
Molecular Weight529.54 g/mol
Exact Mass529.18
IUPAC Nameethyl 5-[[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]-1H-pyrazole-4-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)N1CCCN(CC(=O)N(CC)CC)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H29N5O5S.C2HF3O2/c1-4-21(5-2)15(23)13-20-8-7-9-22(11-10-20)28(25,26)16-14(12-18-19-16)17(24)27-6-3;3-2(4,5)1(6)7/h12H,4-11,13H2,1-3H3,(H,18,19);(H,6,7)
InChIKeyBZZOBPCTTRTISS-UHFFFAOYSA-N
XLogP0.78
TPSA153.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.54
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]-1H-pyrazole-4-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 5-[[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]-1H-pyrazole-4-carboxylate;2,2,2-trifluoroacetic acid (CID 167893153) is ethyl 5-[[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]-1H-pyrazole-4-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 5-[[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]-1H-pyrazole-4-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 5-[[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]-1H-pyrazole-4-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1cn[nH]c1S(=O)(=O)N1CCCN(CC(=O)N(CC)CC)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 5-[[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]-1H-pyrazole-4-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is BZZOBPCTTRTISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O5S.C2HF3O2/c1-4-21(5-2)15(23)13-20-8-7-9-22(11-10-20)28(25,26)16-14(12-18-19-16)17(24)27-6-3;3-2(4,5)1(6)7/h12H,4-11,13H2,1-3H3,(H,18,19);(H,6,7).
What are the key properties of ethyl 5-[[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]-1H-pyrazole-4-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 5-[[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]-1H-pyrazole-4-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 529.54 g/mol, XLogP of 0.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]-1H-pyrazole-4-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167893153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).