dimethyl (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]butanedioate

C17H18ClN3O5 — CID 118644791

IUPACdimethyl (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]butanedioate
SMILESCOC(=O)C[C@H](Nc1cn(C)nc1C(=O)c1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C17H18ClN3O5/c1-21-9-13(19-12(17(24)26-3)8-14(22)25-2)15(20-21)16(23)10-4-6-11(18)7-5-10/h4-7,9,12,19H,8H2,1-3H3/t12-/m0/s1
InChIKeyFKTOUTWGNYDPAH-LBPRGKRZSA-N
MW379.80 g/mol
LogP1.82
Rot. Bonds7

About dimethyl (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]butanedioate

dimethyl (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]butanedioate (PubChem CID 118644791) has the molecular formula C17H18ClN3O5 and a molecular weight of 379.80 g/mol. Its IUPAC name is dimethyl (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]butanedioate
PubChem CID118644791
Molecular FormulaC17H18ClN3O5
Molecular Weight379.80 g/mol
Exact Mass379.09
IUPAC Namedimethyl (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]butanedioate
SMILESCOC(=O)C[C@H](Nc1cn(C)nc1C(=O)c1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C17H18ClN3O5/c1-21-9-13(19-12(17(24)26-3)8-14(22)25-2)15(20-21)16(23)10-4-6-11(18)7-5-10/h4-7,9,12,19H,8H2,1-3H3/t12-/m0/s1
InChIKeyFKTOUTWGNYDPAH-LBPRGKRZSA-N
XLogP1.82
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]butanedioate with MolForge

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Related Compounds

(2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]-4-methoxy-4-oxobutanoic acid
CID 118599554
(3S)-3-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]-4-methoxy-4-oxobutanoate
CID 131745302
(2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methoxy-4-oxobutanoic acid
CID 118599497
dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate
CID 52694056
methyl 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
CID 11470505
4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid
CID 56977908
(4-chlorophenyl)-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)methanone
CID 22574539
methyl (3R)-3-(4-chlorophenyl)-3-[(1-methylpyrazole-4-carbonyl)amino]propanoate
CID 38163674
methyl 3-(4-chloro-1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816650
4-amino-N-(5-chloro-2-fluorophenyl)-1-methylpyrazole-3-carboxamide
CID 65355117
(4-chlorophenyl)-[6-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]methanone
CID 143373797
4-[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]-N,1-dimethylpyrazole-3-carboxamide
CID 19410621

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]butanedioate?
The IUPAC name of dimethyl (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]butanedioate (CID 118644791) is dimethyl (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]butanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]butanedioate?
The canonical SMILES for dimethyl (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]butanedioate is COC(=O)C[C@H](Nc1cn(C)nc1C(=O)c1ccc(Cl)cc1)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]butanedioate?
The InChIKey is FKTOUTWGNYDPAH-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18ClN3O5/c1-21-9-13(19-12(17(24)26-3)8-14(22)25-2)15(20-21)16(23)10-4-6-11(18)7-5-10/h4-7,9,12,19H,8H2,1-3H3/t12-/m0/s1.
What are the key properties of dimethyl (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]butanedioate?
dimethyl (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]butanedioate has a molecular weight of 379.80 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]butanedioate is sourced from PubChem (CID 118644791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).