[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate

C25H29N5O4S — CID 31229708

IUPAC[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(CC(C)C)c2sc(C(=O)O[C@@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc12
InChIInChI=1S/C25H29N5O4S/c1-14(2)13-29-24-19(15(3)27-29)12-20(35-24)25(33)34-17(5)22(31)26-21-16(4)28(6)30(23(21)32)18-10-8-7-9-11-18/h7-12,14,17H,13H2,1-6H3,(H,26,31)/t17-/m0/s1
InChIKeyDPOFRRHUCCESSW-KRWDZBQOSA-N
MW495.61 g/mol
LogP4.04
Rot. Bonds7

About [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate

[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 31229708) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate
PubChem CID31229708
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Name[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(CC(C)C)c2sc(C(=O)O[C@@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc12
InChIInChI=1S/C25H29N5O4S/c1-14(2)13-29-24-19(15(3)27-29)12-20(35-24)25(33)34-17(5)22(31)26-21-16(4)28(6)30(23(21)32)18-10-8-7-9-11-18/h7-12,14,17H,13H2,1-6H3,(H,26,31)/t17-/m0/s1
InChIKeyDPOFRRHUCCESSW-KRWDZBQOSA-N
XLogP4.04
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate with MolForge

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Related Compounds

[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-methylthieno[2,3-b]indole-2-carboxylate
CID 2107580
1-[(2-chlorophenyl)methyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 26908985
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 55416633
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783629
[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate
CID 18291572
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7789752
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7776821
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-phenylbenzoate
CID 26889513
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 16522381
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-phenylacetate
CID 2386609
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 40765052
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 7743757

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate (CID 31229708) is [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(CC(C)C)c2sc(C(=O)O[C@@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc12.
What is the InChIKey of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is DPOFRRHUCCESSW-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-14(2)13-29-24-19(15(3)27-29)12-20(35-24)25(33)34-17(5)22(31)26-21-16(4)28(6)30(23(21)32)18-10-8-7-9-11-18/h7-12,14,17H,13H2,1-6H3,(H,26,31)/t17-/m0/s1.
What are the key properties of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate?
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 495.61 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 31229708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).