methyl 5-chloro-2-[(E)-[3-[2-(4-hydroxyphenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate

C21H20ClN3O6 — CID 135724023

IUPACmethyl 5-chloro-2-[(E)-[3-[2-(4-hydroxyphenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)Cc1c(Cl)[nH]c(/C=C2/C(=O)NN=C2CCc2ccc(O)cc2)c1C(=O)OC
InChIInChI=1S/C21H20ClN3O6/c1-30-17(27)10-14-18(21(29)31-2)16(23-19(14)22)9-13-15(24-25-20(13)28)8-5-11-3-6-12(26)7-4-11/h3-4,6-7,9,23,26H,5,8,10H2,1-2H3,(H,25,28)/b13-9+
InChIKeyCDHFVVMWTWQTES-UKTHLTGXSA-N
MW445.86 g/mol
LogP2.38
Rot. Bonds7

About methyl 5-chloro-2-[(E)-[3-[2-(4-hydroxyphenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate

methyl 5-chloro-2-[(E)-[3-[2-(4-hydroxyphenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate (PubChem CID 135724023) has the molecular formula C21H20ClN3O6 and a molecular weight of 445.86 g/mol. Its IUPAC name is methyl 5-chloro-2-[(E)-[3-[2-(4-hydroxyphenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[(E)-[3-[2-(4-hydroxyphenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate
PubChem CID135724023
Molecular FormulaC21H20ClN3O6
Molecular Weight445.86 g/mol
Exact Mass445.10
IUPAC Namemethyl 5-chloro-2-[(E)-[3-[2-(4-hydroxyphenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)Cc1c(Cl)[nH]c(/C=C2/C(=O)NN=C2CCc2ccc(O)cc2)c1C(=O)OC
InChIInChI=1S/C21H20ClN3O6/c1-30-17(27)10-14-18(21(29)31-2)16(23-19(14)22)9-13-15(24-25-20(13)28)8-5-11-3-6-12(26)7-4-11/h3-4,6-7,9,23,26H,5,8,10H2,1-2H3,(H,25,28)/b13-9+
InChIKeyCDHFVVMWTWQTES-UKTHLTGXSA-N
XLogP2.38
TPSA130.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.86
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[(E)-[3-[2-(4-hydroxyphenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-chloro-2-[(E)-[3-[2-(4-hydroxyphenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate (CID 135724023) is methyl 5-chloro-2-[(E)-[3-[2-(4-hydroxyphenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-[(E)-[3-[2-(4-hydroxyphenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-chloro-2-[(E)-[3-[2-(4-hydroxyphenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate is COC(=O)Cc1c(Cl)[nH]c(/C=C2/C(=O)NN=C2CCc2ccc(O)cc2)c1C(=O)OC.
What is the InChIKey of methyl 5-chloro-2-[(E)-[3-[2-(4-hydroxyphenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate?
The InChIKey is CDHFVVMWTWQTES-UKTHLTGXSA-N. The full InChI is InChI=1S/C21H20ClN3O6/c1-30-17(27)10-14-18(21(29)31-2)16(23-19(14)22)9-13-15(24-25-20(13)28)8-5-11-3-6-12(26)7-4-11/h3-4,6-7,9,23,26H,5,8,10H2,1-2H3,(H,25,28)/b13-9+.
What are the key properties of methyl 5-chloro-2-[(E)-[3-[2-(4-hydroxyphenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate?
methyl 5-chloro-2-[(E)-[3-[2-(4-hydroxyphenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate has a molecular weight of 445.86 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[(E)-[3-[2-(4-hydroxyphenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 135724023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).