methyl 4-[4-chloro-2-(1-iodopyrazol-4-yl)phenyl]-4-hydroxy-2-methylidenebutanoate

C15H14ClIN2O3 — CID 178146699

IUPACmethyl 4-[4-chloro-2-(1-iodopyrazol-4-yl)phenyl]-4-hydroxy-2-methylidenebutanoate
SMILESC=C(CC(O)c1ccc(Cl)cc1-c1cnn(I)c1)C(=O)OC
InChIInChI=1S/C15H14ClIN2O3/c1-9(15(21)22-2)5-14(20)12-4-3-11(16)6-13(12)10-7-18-19(17)8-10/h3-4,6-8,14,20H,1,5H2,2H3
InChIKeyJMZQBAJMOIGSSY-UHFFFAOYSA-N
MW432.65 g/mol
LogP3.55
Rot. Bonds5

About methyl 4-[4-chloro-2-(1-iodopyrazol-4-yl)phenyl]-4-hydroxy-2-methylidenebutanoate

methyl 4-[4-chloro-2-(1-iodopyrazol-4-yl)phenyl]-4-hydroxy-2-methylidenebutanoate (PubChem CID 178146699) has the molecular formula C15H14ClIN2O3 and a molecular weight of 432.65 g/mol. Its IUPAC name is methyl 4-[4-chloro-2-(1-iodopyrazol-4-yl)phenyl]-4-hydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Namemethyl 4-[4-chloro-2-(1-iodopyrazol-4-yl)phenyl]-4-hydroxy-2-methylidenebutanoate
PubChem CID178146699
Molecular FormulaC15H14ClIN2O3
Molecular Weight432.65 g/mol
Exact Mass431.97
IUPAC Namemethyl 4-[4-chloro-2-(1-iodopyrazol-4-yl)phenyl]-4-hydroxy-2-methylidenebutanoate
SMILESC=C(CC(O)c1ccc(Cl)cc1-c1cnn(I)c1)C(=O)OC
InChIInChI=1S/C15H14ClIN2O3/c1-9(15(21)22-2)5-14(20)12-4-3-11(16)6-13(12)10-7-18-19(17)8-10/h3-4,6-8,14,20H,1,5H2,2H3
InChIKeyJMZQBAJMOIGSSY-UHFFFAOYSA-N
XLogP3.55
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.65
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-chloro-2-[1-(2-oxoethyl)pyrazol-4-yl]phenyl]-4-hydroxy-2-methylidenebutanenitrile
CID 178146747
4-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-3,4-dihydroxy-2-methylidenebutanenitrile
CID 178146760
4-[4-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)phenyl]-4-hydroxy-2-methylidenebutanenitrile
CID 178146735
(3S)-3-(4-chloro-2-methoxyphenyl)-3-hydroxypropanoic acid
CID 96804173
(Z,4E)-2-[(2S)-2-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-2-hydroxyethyl]-4-[5-[4,5-dichloro-2-(1-methylpyrazol-4-yl)phenyl]-4-methyl-2-oxooxolan-3-ylidene]but-2-enoic acid
CID 178146812
methyl 2-(5-chloro-2-fluorophenyl)-2-oxoacetate
CID 116919136
1-(2,4-dichlorophenyl)-3-methylidenepentan-1-ol
CID 115817552
methyl 4-(2-bromo-4-chlorophenyl)-3,4-dihydroxybutanoate
CID 171896669
methyl (Z)-5-(2,4-dichlorophenyl)-3,5-dihydroxypent-2-enoate
CID 134105150
2-[5-chloro-2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenoxy]acetic acid
CID 171896472
5-chloro-2-(1-hydroxy-4-methyl-3-oxopent-4-enyl)isoindole-1,3-dione
CID 139691608
(3R)-3-(2,4-dichlorophenyl)-5-methoxy-5-oxopentanoic acid
CID 102173737

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-chloro-2-(1-iodopyrazol-4-yl)phenyl]-4-hydroxy-2-methylidenebutanoate?
The IUPAC name of methyl 4-[4-chloro-2-(1-iodopyrazol-4-yl)phenyl]-4-hydroxy-2-methylidenebutanoate (CID 178146699) is methyl 4-[4-chloro-2-(1-iodopyrazol-4-yl)phenyl]-4-hydroxy-2-methylidenebutanoate.
What is the SMILES notation for methyl 4-[4-chloro-2-(1-iodopyrazol-4-yl)phenyl]-4-hydroxy-2-methylidenebutanoate?
The canonical SMILES for methyl 4-[4-chloro-2-(1-iodopyrazol-4-yl)phenyl]-4-hydroxy-2-methylidenebutanoate is C=C(CC(O)c1ccc(Cl)cc1-c1cnn(I)c1)C(=O)OC.
What is the InChIKey of methyl 4-[4-chloro-2-(1-iodopyrazol-4-yl)phenyl]-4-hydroxy-2-methylidenebutanoate?
The InChIKey is JMZQBAJMOIGSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClIN2O3/c1-9(15(21)22-2)5-14(20)12-4-3-11(16)6-13(12)10-7-18-19(17)8-10/h3-4,6-8,14,20H,1,5H2,2H3.
What are the key properties of methyl 4-[4-chloro-2-(1-iodopyrazol-4-yl)phenyl]-4-hydroxy-2-methylidenebutanoate?
methyl 4-[4-chloro-2-(1-iodopyrazol-4-yl)phenyl]-4-hydroxy-2-methylidenebutanoate has a molecular weight of 432.65 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-chloro-2-(1-iodopyrazol-4-yl)phenyl]-4-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 178146699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).