[(2S)-1-oxo-1-(propylamino)propan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

C20H27N3O3 — CID 8986634

IUPAC[(2S)-1-oxo-1-(propylamino)propan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCCCNC(=O)[C@H](C)OC(=O)c1c(C)nn(Cc2ccc(C)cc2)c1C
InChIInChI=1S/C20H27N3O3/c1-6-11-21-19(24)16(5)26-20(25)18-14(3)22-23(15(18)4)12-17-9-7-13(2)8-10-17/h7-10,16H,6,11-12H2,1-5H3,(H,21,24)/t16-/m0/s1
InChIKeyAXUVJDPBOKTLQJ-INIZCTEOSA-N
MW357.45 g/mol
LogP2.93
Rot. Bonds7

About [(2S)-1-oxo-1-(propylamino)propan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

[(2S)-1-oxo-1-(propylamino)propan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (PubChem CID 8986634) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(propylamino)propan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(propylamino)propan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
PubChem CID8986634
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name[(2S)-1-oxo-1-(propylamino)propan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCCCNC(=O)[C@H](C)OC(=O)c1c(C)nn(Cc2ccc(C)cc2)c1C
InChIInChI=1S/C20H27N3O3/c1-6-11-21-19(24)16(5)26-20(25)18-14(3)22-23(15(18)4)12-17-9-7-13(2)8-10-17/h7-10,16H,6,11-12H2,1-5H3,(H,21,24)/t16-/m0/s1
InChIKeyAXUVJDPBOKTLQJ-INIZCTEOSA-N
XLogP2.93
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8600570
3,5-dimethyl-1-[(4-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]pyrazole-4-carboxamide
CID 9227751
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8986676
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690750
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8986621
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8986693
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8986662
1-benzyl-3,5-dimethyl-N-[1-oxo-1-(propylamino)propan-2-yl]pyrazole-4-carboxamide
CID 46612646
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8737055
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8600573
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8735914
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8737066

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(propylamino)propan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-(propylamino)propan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (CID 8986634) is [(2S)-1-oxo-1-(propylamino)propan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-(propylamino)propan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-(propylamino)propan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is CCCNC(=O)[C@H](C)OC(=O)c1c(C)nn(Cc2ccc(C)cc2)c1C.
What is the InChIKey of [(2S)-1-oxo-1-(propylamino)propan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is AXUVJDPBOKTLQJ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-6-11-21-19(24)16(5)26-20(25)18-14(3)22-23(15(18)4)12-17-9-7-13(2)8-10-17/h7-10,16H,6,11-12H2,1-5H3,(H,21,24)/t16-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(propylamino)propan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(propylamino)propan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 8986634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).