[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate

C20H26N4O5S — CID 42900643

IUPAC[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)Nc1ccnn1C(C)C
InChIInChI=1S/C20H26N4O5S/c1-14(2)24-18(9-10-21-24)22-19(25)15(3)29-20(26)16-7-6-8-17(13-16)30(27,28)23-11-4-5-12-23/h6-10,13-15H,4-5,11-12H2,1-3H3,(H,22,25)
InChIKeyNDAFIXCRPUUBFW-UHFFFAOYSA-N
MW434.52 g/mol
LogP2.43
Rot. Bonds7

About [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate

[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 42900643) has the molecular formula C20H26N4O5S and a molecular weight of 434.52 g/mol. Its IUPAC name is [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID42900643
Molecular FormulaC20H26N4O5S
Molecular Weight434.52 g/mol
Exact Mass434.16
IUPAC Name[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)Nc1ccnn1C(C)C
InChIInChI=1S/C20H26N4O5S/c1-14(2)24-18(9-10-21-24)22-19(25)15(3)29-20(26)16-7-6-8-17(13-16)30(27,28)23-11-4-5-12-23/h6-10,13-15H,4-5,11-12H2,1-3H3,(H,22,25)
InChIKeyNDAFIXCRPUUBFW-UHFFFAOYSA-N
XLogP2.43
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-methoxy-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 41477040
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CID 7981435
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545052
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 42899440
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 24982896
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 42974485
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2648538
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 55313766
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 46624251
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981429
[(2S)-1-amino-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511102
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 42968603

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate (CID 42900643) is [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate is CC(OC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)Nc1ccnn1C(C)C.
What is the InChIKey of [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is NDAFIXCRPUUBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5S/c1-14(2)24-18(9-10-21-24)22-19(25)15(3)29-20(26)16-7-6-8-17(13-16)30(27,28)23-11-4-5-12-23/h6-10,13-15H,4-5,11-12H2,1-3H3,(H,22,25).
What are the key properties of [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate?
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 434.52 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 42900643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).