methyl (2S)-2-[[5-(2-chloropyrrol-1-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-methylbutanoate

C21H21Cl3N4O3 — CID 171355697

IUPACmethyl (2S)-2-[[5-(2-chloropyrrol-1-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2cccc2Cl)c1C)C(C)C
InChIInChI=1S/C21H21Cl3N4O3/c1-11(2)17(21(30)31-4)25-19(29)18-12(3)20(27-9-5-6-16(27)24)28(26-18)15-8-7-13(22)10-14(15)23/h5-11,17H,1-4H3,(H,25,29)/t17-/m0/s1
InChIKeyWLQPDPNHDWWSNV-KRWDZBQOSA-N
MW483.78 g/mol
LogP4.86
Rot. Bonds6

About methyl (2S)-2-[[5-(2-chloropyrrol-1-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-methylbutanoate

methyl (2S)-2-[[5-(2-chloropyrrol-1-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-methylbutanoate (PubChem CID 171355697) has the molecular formula C21H21Cl3N4O3 and a molecular weight of 483.78 g/mol. Its IUPAC name is methyl (2S)-2-[[5-(2-chloropyrrol-1-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[5-(2-chloropyrrol-1-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-methylbutanoate
PubChem CID171355697
Molecular FormulaC21H21Cl3N4O3
Molecular Weight483.78 g/mol
Exact Mass482.07
IUPAC Namemethyl (2S)-2-[[5-(2-chloropyrrol-1-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2cccc2Cl)c1C)C(C)C
InChIInChI=1S/C21H21Cl3N4O3/c1-11(2)17(21(30)31-4)25-19(29)18-12(3)20(27-9-5-6-16(27)24)28(26-18)15-8-7-13(22)10-14(15)23/h5-11,17H,1-4H3,(H,25,29)/t17-/m0/s1
InChIKeyWLQPDPNHDWWSNV-KRWDZBQOSA-N
XLogP4.86
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.78
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,4-dichlorophenyl)-4-methyl-N-propyl-5-pyrrol-1-ylpyrazole-3-carboxamide
CID 50907287
1-(2,4-dichlorophenyl)-4-methyl-N-(2-methylbutan-2-yl)-5-pyrrol-1-ylpyrazole-3-carboxamide
CID 50907920
methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-4-methylsulfanylbutanoate
CID 56952202
1-(2,4-dichlorophenyl)-N-[2-(2,4-dichlorophenyl)ethyl]-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide
CID 45482230
methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoate
CID 141268042
methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(3,4-dichlorophenyl)propanoate
CID 141268054
1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methyl-N-(2-methylbutan-2-yl)pyrazole-3-carboxamide
CID 50907925
methyl 4-chloro-1-(2,4-dichlorophenyl)-5-propan-2-ylpyrazole-3-carboxylate
CID 63460052
methyl (2R)-2,6-bis[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexanoate
CID 141268030
methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 141268033
N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-[3-(carbamoylamino)phenyl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 25261659
N-(1-amino-4-methyl-1-oxopentan-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 25261165

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-(2-chloropyrrol-1-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[5-(2-chloropyrrol-1-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-methylbutanoate (CID 171355697) is methyl (2S)-2-[[5-(2-chloropyrrol-1-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[5-(2-chloropyrrol-1-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[5-(2-chloropyrrol-1-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2cccc2Cl)c1C)C(C)C.
What is the InChIKey of methyl (2S)-2-[[5-(2-chloropyrrol-1-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-methylbutanoate?
The InChIKey is WLQPDPNHDWWSNV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21Cl3N4O3/c1-11(2)17(21(30)31-4)25-19(29)18-12(3)20(27-9-5-6-16(27)24)28(26-18)15-8-7-13(22)10-14(15)23/h5-11,17H,1-4H3,(H,25,29)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[[5-(2-chloropyrrol-1-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[5-(2-chloropyrrol-1-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-methylbutanoate has a molecular weight of 483.78 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[5-(2-chloropyrrol-1-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 171355697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).