[4-[[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate

C23H17BrN2O4S — CID 1007624

IUPAC[4-[[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
SMILESCOc1cc(C=C2C(=O)N(c3ccc(Br)cc3)N=C2C)ccc1OC(=O)c1cccs1
InChIInChI=1S/C23H17BrN2O4S/c1-14-18(22(27)26(25-14)17-8-6-16(24)7-9-17)12-15-5-10-19(20(13-15)29-2)30-23(28)21-4-3-11-31-21/h3-13H,1-2H3
InChIKeyFQHQOLCADMRZFY-UHFFFAOYSA-N
MW497.37 g/mol
LogP5.54
Rot. Bonds5

About [4-[[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate

[4-[[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate (PubChem CID 1007624) has the molecular formula C23H17BrN2O4S and a molecular weight of 497.37 g/mol. Its IUPAC name is [4-[[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
PubChem CID1007624
Molecular FormulaC23H17BrN2O4S
Molecular Weight497.37 g/mol
Exact Mass496.01
IUPAC Name[4-[[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
SMILESCOc1cc(C=C2C(=O)N(c3ccc(Br)cc3)N=C2C)ccc1OC(=O)c1cccs1
InChIInChI=1S/C23H17BrN2O4S/c1-14-18(22(27)26(25-14)17-8-6-16(24)7-9-17)12-15-5-10-19(20(13-15)29-2)30-23(28)21-4-3-11-31-21/h3-13H,1-2H3
InChIKeyFQHQOLCADMRZFY-UHFFFAOYSA-N
XLogP5.54
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.37
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 5431474
4-[4-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1311684
[4-[(E)-[1-(4-carbamoylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate
CID 1291283
2-(4-bromophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1333642
[2-methoxy-4-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]phenyl] propanoate
CID 5454327
4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 1007610
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1068746
2-chloro-5-[3-methyl-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazol-1-yl]benzoic acid
CID 1316026
4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 903796
3-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5346699
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5286690
4-[(5-bromo-2-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1366980

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate (CID 1007624) is [4-[[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate is COc1cc(C=C2C(=O)N(c3ccc(Br)cc3)N=C2C)ccc1OC(=O)c1cccs1.
What is the InChIKey of [4-[[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The InChIKey is FQHQOLCADMRZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2O4S/c1-14-18(22(27)26(25-14)17-8-6-16(24)7-9-17)12-15-5-10-19(20(13-15)29-2)30-23(28)21-4-3-11-31-21/h3-13H,1-2H3.
What are the key properties of [4-[[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate?
[4-[[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate has a molecular weight of 497.37 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate is sourced from PubChem (CID 1007624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).