[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

C22H30ClN3O3 — CID 8987952

IUPAC[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCc1ccc(Cn2nc(C)c(C(=O)O[C@@H](C)C(=O)N(C(C)C)C(C)C)c2Cl)cc1
InChIInChI=1S/C22H30ClN3O3/c1-13(2)26(14(3)4)21(27)17(7)29-22(28)19-16(6)24-25(20(19)23)12-18-10-8-15(5)9-11-18/h8-11,13-14,17H,12H2,1-7H3/t17-/m0/s1
InChIKeyQDYYFQZRVLNWSQ-KRWDZBQOSA-N
MW419.95 g/mol
LogP4.39
Rot. Bonds7

About [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (PubChem CID 8987952) has the molecular formula C22H30ClN3O3 and a molecular weight of 419.95 g/mol. Its IUPAC name is [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
PubChem CID8987952
Molecular FormulaC22H30ClN3O3
Molecular Weight419.95 g/mol
Exact Mass419.20
IUPAC Name[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCc1ccc(Cn2nc(C)c(C(=O)O[C@@H](C)C(=O)N(C(C)C)C(C)C)c2Cl)cc1
InChIInChI=1S/C22H30ClN3O3/c1-13(2)26(14(3)4)21(27)17(7)29-22(28)19-16(6)24-25(20(19)23)12-18-10-8-15(5)9-11-18/h8-11,13-14,17H,12H2,1-7H3/t17-/m0/s1
InChIKeyQDYYFQZRVLNWSQ-KRWDZBQOSA-N
XLogP4.39
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[di(propan-2-yl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355660
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8987951
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8600570
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355669
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8987938
[2-oxo-2-(propan-2-ylamino)ethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355653
[2-(2-acetylhydrazinyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690840
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8737066
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7715261
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8986634
[2-(methylcarbamoylamino)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690871
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8737055

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (CID 8987952) is [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is Cc1ccc(Cn2nc(C)c(C(=O)O[C@@H](C)C(=O)N(C(C)C)C(C)C)c2Cl)cc1.
What is the InChIKey of [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is QDYYFQZRVLNWSQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H30ClN3O3/c1-13(2)26(14(3)4)21(27)17(7)29-22(28)19-16(6)24-25(20(19)23)12-18-10-8-15(5)9-11-18/h8-11,13-14,17H,12H2,1-7H3/t17-/m0/s1.
What are the key properties of [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 419.95 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 8987952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).