2-chloro-5-[4-[(3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate

C19H14ClN2O4- — CID 7115472

IUPAC2-chloro-5-[4-[(3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
SMILESCOc1cccc(C=C2C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)N=C2C)c1
InChIInChI=1S/C19H15ClN2O4/c1-11-15(9-12-4-3-5-14(8-12)26-2)18(23)22(21-11)13-6-7-17(20)16(10-13)19(24)25/h3-10H,1-2H3,(H,24,25)/p-1
InChIKeyGKOZPXNSVSDMLQ-UHFFFAOYSA-M
MW369.78 g/mol
LogP2.52
Rot. Bonds4

About 2-chloro-5-[4-[(3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate

2-chloro-5-[4-[(3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate (PubChem CID 7115472) has the molecular formula C19H14ClN2O4- and a molecular weight of 369.78 g/mol. Its IUPAC name is 2-chloro-5-[4-[(3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate.

Molecular Properties

Compound Name2-chloro-5-[4-[(3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
PubChem CID7115472
Molecular FormulaC19H14ClN2O4-
Molecular Weight369.78 g/mol
Exact Mass369.06
IUPAC Name2-chloro-5-[4-[(3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
SMILESCOc1cccc(C=C2C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)N=C2C)c1
InChIInChI=1S/C19H15ClN2O4/c1-11-15(9-12-4-3-5-14(8-12)26-2)18(23)22(21-11)13-6-7-17(20)16(10-13)19(24)25/h3-10H,1-2H3,(H,24,25)/p-1
InChIKeyGKOZPXNSVSDMLQ-UHFFFAOYSA-M
XLogP2.52
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.78
LogP ≤ 52.52
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

2-chloro-5-[(4Z)-4-[(3-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 50886767
4-[(4Z)-4-[(3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 5346606
2-chloro-5-[(4E)-4-[(2-fluorophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7219101
2-chloro-5-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7123048
2-chloro-5-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 98194963
2-chloro-5-[3-methyl-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazol-1-yl]benzoic acid
CID 1316026
2-chloro-5-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid
CID 1104307
2-chloro-5-[(4Z)-3-methyl-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-5-oxopyrazol-1-yl]benzoate
CID 7256401
3-[(4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7414761
2-chloro-5-[4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135414141
2-chloro-5-[4-[(2-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1253034
(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one
CID 135444157

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-[(3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
The IUPAC name of 2-chloro-5-[4-[(3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate (CID 7115472) is 2-chloro-5-[4-[(3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate.
What is the SMILES notation for 2-chloro-5-[4-[(3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
The canonical SMILES for 2-chloro-5-[4-[(3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate is COc1cccc(C=C2C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)N=C2C)c1.
What is the InChIKey of 2-chloro-5-[4-[(3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
The InChIKey is GKOZPXNSVSDMLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H15ClN2O4/c1-11-15(9-12-4-3-5-14(8-12)26-2)18(23)22(21-11)13-6-7-17(20)16(10-13)19(24)25/h3-10H,1-2H3,(H,24,25)/p-1.
What are the key properties of 2-chloro-5-[4-[(3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
2-chloro-5-[4-[(3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate has a molecular weight of 369.78 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-[(3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate is sourced from PubChem (CID 7115472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).