methyl 2-[[3-(5-chloro-2-hydroxy-4-nitrosophenyl)-4-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]propanoate

C21H19ClN4O6 — CID 142960194

IUPACmethyl 2-[[3-(5-chloro-2-hydroxy-4-nitrosophenyl)-4-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1[nH]nc(-c2cc(Cl)c(N=O)cc2O)c1-c1ccc(OC)cc1
InChIInChI=1S/C21H19ClN4O6/c1-10(21(29)32-3)23-20(28)19-17(11-4-6-12(31-2)7-5-11)18(24-25-19)13-8-14(22)15(26-30)9-16(13)27/h4-10,27H,1-3H3,(H,23,28)(H,24,25)
InChIKeyVCABFPHAOCRVJX-UHFFFAOYSA-N
MW458.86 g/mol
LogP3.80
Rot. Bonds7

About methyl 2-[[3-(5-chloro-2-hydroxy-4-nitrosophenyl)-4-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]propanoate

methyl 2-[[3-(5-chloro-2-hydroxy-4-nitrosophenyl)-4-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]propanoate (PubChem CID 142960194) has the molecular formula C21H19ClN4O6 and a molecular weight of 458.86 g/mol. Its IUPAC name is methyl 2-[[3-(5-chloro-2-hydroxy-4-nitrosophenyl)-4-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(5-chloro-2-hydroxy-4-nitrosophenyl)-4-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]propanoate
PubChem CID142960194
Molecular FormulaC21H19ClN4O6
Molecular Weight458.86 g/mol
Exact Mass458.10
IUPAC Namemethyl 2-[[3-(5-chloro-2-hydroxy-4-nitrosophenyl)-4-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1[nH]nc(-c2cc(Cl)c(N=O)cc2O)c1-c1ccc(OC)cc1
InChIInChI=1S/C21H19ClN4O6/c1-10(21(29)32-3)23-20(28)19-17(11-4-6-12(31-2)7-5-11)18(24-25-19)13-8-14(22)15(26-30)9-16(13)27/h4-10,27H,1-3H3,(H,23,28)(H,24,25)
InChIKeyVCABFPHAOCRVJX-UHFFFAOYSA-N
XLogP3.80
TPSA142.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.86
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[3-(5-chloro-2-hydroxy-4-nitrosophenyl)-4-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]propanoate with MolForge

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Related Compounds

3-(5-chloro-2-hydroxy-4-nitrosophenyl)-4-(4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 142960204
3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide
CID 135445187
3-(2,4-dihydroxy-5-methylphenyl)-4-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 142259912
3-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-ethyl-1H-pyrazole-5-carboxamide
CID 135749920
methyl 2-[(3-chloro-4-hydroxybenzoyl)amino]propanoate
CID 60654193
3-amino-4-(4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 82082689
4-chloro-6-(5-methyl-4-phenyl-1H-pyrazol-3-yl)benzene-1,3-diol;methoxymethane
CID 158450650
5-(5-chloro-2,4-dihydroxyphenyl)-N-(2-fluoroethyl)-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 143528322
methyl 2-[(2-amino-5-methoxybenzoyl)amino]propanoate
CID 54959759
3-(4-chlorophenyl)-N-[1-(4-methoxyphenyl)ethyl]-1H-pyrazole-5-carboxamide
CID 45030575
2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-methoxyphenol
CID 1416432
methyl 2-[3-hydroxy-4-[4-[2-hydroxy-4-(1-methoxy-1-oxobutan-2-yl)oxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]butanoate
CID 169156362

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(5-chloro-2-hydroxy-4-nitrosophenyl)-4-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]propanoate?
The IUPAC name of methyl 2-[[3-(5-chloro-2-hydroxy-4-nitrosophenyl)-4-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]propanoate (CID 142960194) is methyl 2-[[3-(5-chloro-2-hydroxy-4-nitrosophenyl)-4-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[3-(5-chloro-2-hydroxy-4-nitrosophenyl)-4-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]propanoate?
The canonical SMILES for methyl 2-[[3-(5-chloro-2-hydroxy-4-nitrosophenyl)-4-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]propanoate is COC(=O)C(C)NC(=O)c1[nH]nc(-c2cc(Cl)c(N=O)cc2O)c1-c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[[3-(5-chloro-2-hydroxy-4-nitrosophenyl)-4-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]propanoate?
The InChIKey is VCABFPHAOCRVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O6/c1-10(21(29)32-3)23-20(28)19-17(11-4-6-12(31-2)7-5-11)18(24-25-19)13-8-14(22)15(26-30)9-16(13)27/h4-10,27H,1-3H3,(H,23,28)(H,24,25).
What are the key properties of methyl 2-[[3-(5-chloro-2-hydroxy-4-nitrosophenyl)-4-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]propanoate?
methyl 2-[[3-(5-chloro-2-hydroxy-4-nitrosophenyl)-4-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]propanoate has a molecular weight of 458.86 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(5-chloro-2-hydroxy-4-nitrosophenyl)-4-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 142960194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).