methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate

C24H20Cl3N5O3 — CID 141268033

IUPACmethyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C24H20Cl3N5O3/c1-13-21(23(33)30-19(24(34)35-2)10-17-11-28-12-29-17)31-32(20-8-7-16(26)9-18(20)27)22(13)14-3-5-15(25)6-4-14/h3-9,11-12,19H,10H2,1-2H3,(H,28,29)(H,30,33)/t19-/m0/s1
InChIKeyUIKHMZOUJXKIHK-IBGZPJMESA-N
MW532.82 g/mol
LogP5.05
Rot. Bonds7

About methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate

methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 141268033) has the molecular formula C24H20Cl3N5O3 and a molecular weight of 532.82 g/mol. Its IUPAC name is methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
PubChem CID141268033
Molecular FormulaC24H20Cl3N5O3
Molecular Weight532.82 g/mol
Exact Mass531.06
IUPAC Namemethyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C24H20Cl3N5O3/c1-13-21(23(33)30-19(24(34)35-2)10-17-11-28-12-29-17)31-32(20-8-7-16(26)9-18(20)27)22(13)14-3-5-15(25)6-4-14/h3-9,11-12,19H,10H2,1-2H3,(H,28,29)(H,30,33)/t19-/m0/s1
InChIKeyUIKHMZOUJXKIHK-IBGZPJMESA-N
XLogP5.05
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.82
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(3,4-dichlorophenyl)propanoate
CID 141268054
methyl (2R)-2,6-bis[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexanoate
CID 141268030
N-(1-amino-4-methyl-1-oxopentan-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 25261165
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbohydrazide;ethane
CID 143858232
N-(aminomethyl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 69235606
1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbohydrazide
CID 59703686
N-(2-amino-2-oxo-1-phenylethyl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 25262560
methyl (2S)-2-[(5-chloropyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 103874668
methyl 5-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]pyridine-3-carboxylate
CID 164599702
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 66844170
2-[[1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbonyl]amino]acetic acid
CID 24748688
ethyl 4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butanoate
CID 24748275

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate (CID 141268033) is methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate is COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is UIKHMZOUJXKIHK-IBGZPJMESA-N. The full InChI is InChI=1S/C24H20Cl3N5O3/c1-13-21(23(33)30-19(24(34)35-2)10-17-11-28-12-29-17)31-32(20-8-7-16(26)9-18(20)27)22(13)14-3-5-15(25)6-4-14/h3-9,11-12,19H,10H2,1-2H3,(H,28,29)(H,30,33)/t19-/m0/s1.
What are the key properties of methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate?
methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 532.82 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 141268033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).