2-[4-chloro-2-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate

C19H14ClN2O4- — CID 7165944

IUPAC2-[4-chloro-2-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
SMILESCC1=NN(c2ccccc2)C(=O)C1=Cc1cc(Cl)ccc1OCC(=O)[O-]
InChIInChI=1S/C19H15ClN2O4/c1-12-16(19(25)22(21-12)15-5-3-2-4-6-15)10-13-9-14(20)7-8-17(13)26-11-18(23)24/h2-10H,11H2,1H3,(H,23,24)/p-1
InChIKeyOHXNKCCCGFXBBU-UHFFFAOYSA-M
MW369.78 g/mol
LogP2.27
Rot. Bonds5

About 2-[4-chloro-2-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate

2-[4-chloro-2-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate (PubChem CID 7165944) has the molecular formula C19H14ClN2O4- and a molecular weight of 369.78 g/mol. Its IUPAC name is 2-[4-chloro-2-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[4-chloro-2-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
PubChem CID7165944
Molecular FormulaC19H14ClN2O4-
Molecular Weight369.78 g/mol
Exact Mass369.06
IUPAC Name2-[4-chloro-2-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
SMILESCC1=NN(c2ccccc2)C(=O)C1=Cc1cc(Cl)ccc1OCC(=O)[O-]
InChIInChI=1S/C19H15ClN2O4/c1-12-16(19(25)22(21-12)15-5-3-2-4-6-15)10-13-9-14(20)7-8-17(13)26-11-18(23)24/h2-10H,11H2,1H3,(H,23,24)/p-1
InChIKeyOHXNKCCCGFXBBU-UHFFFAOYSA-M
XLogP2.27
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.78
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

3-[(4E)-4-[(5-chloro-2-ethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5441780
(4E)-5-methyl-2-phenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 44665480
2-[4-bromo-2-[[1-(3-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid
CID 1010871
(4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 135603200
(4Z)-4-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 126094397
methyl 2-[2-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 6247266
ethyl 2-[2-chloro-6-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 21213067
4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 5164069
4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate
CID 7369363
4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132892700
4-[(2-butoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4289799
5-methyl-2-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazol-3-one
CID 2869483

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate?
The IUPAC name of 2-[4-chloro-2-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate (CID 7165944) is 2-[4-chloro-2-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate.
What is the SMILES notation for 2-[4-chloro-2-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate?
The canonical SMILES for 2-[4-chloro-2-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate is CC1=NN(c2ccccc2)C(=O)C1=Cc1cc(Cl)ccc1OCC(=O)[O-].
What is the InChIKey of 2-[4-chloro-2-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate?
The InChIKey is OHXNKCCCGFXBBU-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H15ClN2O4/c1-12-16(19(25)22(21-12)15-5-3-2-4-6-15)10-13-9-14(20)7-8-17(13)26-11-18(23)24/h2-10H,11H2,1H3,(H,23,24)/p-1.
What are the key properties of 2-[4-chloro-2-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate?
2-[4-chloro-2-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate has a molecular weight of 369.78 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 7165944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).