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

C22H21ClN3O3- — CID 7123048

IUPAC2-chloro-5-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
SMILESCCN(CC)c1ccc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)N=C2C)cc1
InChIInChI=1S/C22H22ClN3O3/c1-4-25(5-2)16-8-6-15(7-9-16)12-18-14(3)24-26(21(18)27)17-10-11-20(23)19(13-17)22(28)29/h6-13H,4-5H2,1-3H3,(H,28,29)/p-1/b18-12-
InChIKeyNJEMJYKEOFGEEM-PDGQHHTCSA-M
MW410.88 g/mol
LogP3.36
Rot. Bonds6

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

2-chloro-5-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate (PubChem CID 7123048) has the molecular formula C22H21ClN3O3- and a molecular weight of 410.88 g/mol. Its IUPAC name is 2-chloro-5-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate.

Molecular Properties

Compound Name2-chloro-5-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
PubChem CID7123048
Molecular FormulaC22H21ClN3O3-
Molecular Weight410.88 g/mol
Exact Mass410.13
IUPAC Name2-chloro-5-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
SMILESCCN(CC)c1ccc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)N=C2C)cc1
InChIInChI=1S/C22H22ClN3O3/c1-4-25(5-2)16-8-6-15(7-9-16)12-18-14(3)24-26(21(18)27)17-10-11-20(23)19(13-17)22(28)29/h6-13H,4-5H2,1-3H3,(H,28,29)/p-1/b18-12-
InChIKeyNJEMJYKEOFGEEM-PDGQHHTCSA-M
XLogP3.36
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-[(4E)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1219874
(4E)-2-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-5-methylpyrazol-3-one
CID 21214099
2-chloro-5-[4-[(3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7115472
5-[(4E)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid
CID 98438046
2-chloro-5-[(4E)-4-[(2-fluorophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7219101
2-(3,4-dichlorophenyl)-4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-5-methylpyrazol-3-one
CID 3656031
2-chloro-5-[(4Z)-3-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 5290436
2-chloro-5-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 98194963
2-chloro-5-[(4Z)-4-[(3-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 50886767
2-chloro-5-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5428636
4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate
CID 7369363
4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one
CID 3118158

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
The IUPAC name of 2-chloro-5-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate (CID 7123048) is 2-chloro-5-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate.
What is the SMILES notation for 2-chloro-5-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
The canonical SMILES for 2-chloro-5-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate is CCN(CC)c1ccc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)N=C2C)cc1.
What is the InChIKey of 2-chloro-5-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
The InChIKey is NJEMJYKEOFGEEM-PDGQHHTCSA-M. The full InChI is InChI=1S/C22H22ClN3O3/c1-4-25(5-2)16-8-6-15(7-9-16)12-18-14(3)24-26(21(18)27)17-10-11-20(23)19(13-17)22(28)29/h6-13H,4-5H2,1-3H3,(H,28,29)/p-1/b18-12-.
What are the key properties of 2-chloro-5-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
2-chloro-5-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate has a molecular weight of 410.88 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate is sourced from PubChem (CID 7123048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).