benzyl 2-chloro-5-[5-[(Z)-[3-methyl-5-oxo-1-(2H-tetrazol-5-yl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate

C24H17ClN6O4 — CID 21230871

IUPACbenzyl 2-chloro-5-[5-[(Z)-[3-methyl-5-oxo-1-(2H-tetrazol-5-yl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate
SMILESCC1=NN(c2nn[nH]n2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)OCc3ccccc3)c2)o1
InChIInChI=1S/C24H17ClN6O4/c1-14-18(22(32)31(28-14)24-26-29-30-27-24)12-17-8-10-21(35-17)16-7-9-20(25)19(11-16)23(33)34-13-15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,26,27,29,30)/b18-12-
InChIKeyBLFWRFNKVJBEFD-PDGQHHTCSA-N
MW488.89 g/mol
LogP4.28
Rot. Bonds6

About benzyl 2-chloro-5-[5-[(Z)-[3-methyl-5-oxo-1-(2H-tetrazol-5-yl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate

benzyl 2-chloro-5-[5-[(Z)-[3-methyl-5-oxo-1-(2H-tetrazol-5-yl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 21230871) has the molecular formula C24H17ClN6O4 and a molecular weight of 488.89 g/mol. Its IUPAC name is benzyl 2-chloro-5-[5-[(Z)-[3-methyl-5-oxo-1-(2H-tetrazol-5-yl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namebenzyl 2-chloro-5-[5-[(Z)-[3-methyl-5-oxo-1-(2H-tetrazol-5-yl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate
PubChem CID21230871
Molecular FormulaC24H17ClN6O4
Molecular Weight488.89 g/mol
Exact Mass488.10
IUPAC Namebenzyl 2-chloro-5-[5-[(Z)-[3-methyl-5-oxo-1-(2H-tetrazol-5-yl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate
SMILESCC1=NN(c2nn[nH]n2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)OCc3ccccc3)c2)o1
InChIInChI=1S/C24H17ClN6O4/c1-14-18(22(32)31(28-14)24-26-29-30-27-24)12-17-8-10-21(35-17)16-7-9-20(25)19(11-16)23(33)34-13-15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,26,27,29,30)/b18-12-
InChIKeyBLFWRFNKVJBEFD-PDGQHHTCSA-N
XLogP4.28
TPSA126.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.89
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

prop-2-enyl 2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 50883825
benzyl 3-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 50885528
benzyl 2-chloro-5-[5-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 6264757
(4Z)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-2-(2H-tetrazol-5-yl)pyrazol-3-one
CID 7341819
2-chloro-5-[5-[(Z)-[1-(4-ethoxycarbonylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 5434011
prop-2-enyl 5-[5-[[1-(3-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoate
CID 3116341
methyl 2-chloro-4-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 126002830
2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 5342377
5-[5-[[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 75072849
2-chloro-5-[(4Z)-4-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5343286
ethyl 5-[5-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate
CID 124663478
(4E)-5-methyl-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-(2H-tetrazol-5-yl)pyrazol-3-one
CID 19629417

Frequently Asked Questions

What is the IUPAC name of benzyl 2-chloro-5-[5-[(Z)-[3-methyl-5-oxo-1-(2H-tetrazol-5-yl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of benzyl 2-chloro-5-[5-[(Z)-[3-methyl-5-oxo-1-(2H-tetrazol-5-yl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate (CID 21230871) is benzyl 2-chloro-5-[5-[(Z)-[3-methyl-5-oxo-1-(2H-tetrazol-5-yl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for benzyl 2-chloro-5-[5-[(Z)-[3-methyl-5-oxo-1-(2H-tetrazol-5-yl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for benzyl 2-chloro-5-[5-[(Z)-[3-methyl-5-oxo-1-(2H-tetrazol-5-yl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate is CC1=NN(c2nn[nH]n2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)OCc3ccccc3)c2)o1.
What is the InChIKey of benzyl 2-chloro-5-[5-[(Z)-[3-methyl-5-oxo-1-(2H-tetrazol-5-yl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate?
The InChIKey is BLFWRFNKVJBEFD-PDGQHHTCSA-N. The full InChI is InChI=1S/C24H17ClN6O4/c1-14-18(22(32)31(28-14)24-26-29-30-27-24)12-17-8-10-21(35-17)16-7-9-20(25)19(11-16)23(33)34-13-15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,26,27,29,30)/b18-12-.
What are the key properties of benzyl 2-chloro-5-[5-[(Z)-[3-methyl-5-oxo-1-(2H-tetrazol-5-yl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate?
benzyl 2-chloro-5-[5-[(Z)-[3-methyl-5-oxo-1-(2H-tetrazol-5-yl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 488.89 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-chloro-5-[5-[(Z)-[3-methyl-5-oxo-1-(2H-tetrazol-5-yl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 21230871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).