4-[2,5-dimethyl-3-[2-(oxolan-2-ylmethylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

C25H29N5O2S — CID 3953146

IUPAC4-[2,5-dimethyl-3-[2-(oxolan-2-ylmethylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1cc(-c2csc(NCC3CCCO3)n2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C25H29N5O2S/c1-16-13-21(22-15-33-25(27-22)26-14-20-11-8-12-32-20)17(2)29(16)23-18(3)28(4)30(24(23)31)19-9-6-5-7-10-19/h5-7,9-10,13,15,20H,8,11-12,14H2,1-4H3,(H,26,27)
InChIKeyYFZHFVLXIWAXEE-UHFFFAOYSA-N
MW463.61 g/mol
LogP4.61
Rot. Bonds6

About 4-[2,5-dimethyl-3-[2-(oxolan-2-ylmethylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[2,5-dimethyl-3-[2-(oxolan-2-ylmethylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 3953146) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is 4-[2,5-dimethyl-3-[2-(oxolan-2-ylmethylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[2,5-dimethyl-3-[2-(oxolan-2-ylmethylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID3953146
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC Name4-[2,5-dimethyl-3-[2-(oxolan-2-ylmethylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1cc(-c2csc(NCC3CCCO3)n2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C25H29N5O2S/c1-16-13-21(22-15-33-25(27-22)26-14-20-11-8-12-32-20)17(2)29(16)23-18(3)28(4)30(24(23)31)19-9-6-5-7-10-19/h5-7,9-10,13,15,20H,8,11-12,14H2,1-4H3,(H,26,27)
InChIKeyYFZHFVLXIWAXEE-UHFFFAOYSA-N
XLogP4.61
TPSA66.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-3-[2-(oxolan-2-ylmethylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[2,5-dimethyl-3-[2-(oxolan-2-ylmethylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 3953146) is 4-[2,5-dimethyl-3-[2-(oxolan-2-ylmethylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[2,5-dimethyl-3-[2-(oxolan-2-ylmethylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[2,5-dimethyl-3-[2-(oxolan-2-ylmethylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1cc(-c2csc(NCC3CCCO3)n2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[2,5-dimethyl-3-[2-(oxolan-2-ylmethylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is YFZHFVLXIWAXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-16-13-21(22-15-33-25(27-22)26-14-20-11-8-12-32-20)17(2)29(16)23-18(3)28(4)30(24(23)31)19-9-6-5-7-10-19/h5-7,9-10,13,15,20H,8,11-12,14H2,1-4H3,(H,26,27).
What are the key properties of 4-[2,5-dimethyl-3-[2-(oxolan-2-ylmethylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[2,5-dimethyl-3-[2-(oxolan-2-ylmethylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 463.61 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dimethyl-3-[2-(oxolan-2-ylmethylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 3953146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).