methyl 5-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-chlorobenzoate

C29H30ClN3O3 — CID 137074562

IUPACmethyl 5-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-chlorobenzoate
SMILESCOC(=O)c1cc(/N=C/c2c(C)[nH]n(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2=O)ccc1Cl
InChIInChI=1S/C29H30ClN3O3/c1-17-25(16-31-22-5-8-26(30)24(12-22)28(35)36-2)27(34)33(32-17)23-6-3-21(4-7-23)29-13-18-9-19(14-29)11-20(10-18)15-29/h3-8,12,16,18-20,32H,9-11,13-15H2,1-2H3/b31-16+
InChIKeyRGJUWUPODKRXAK-WCMJOSRZSA-N
MW504.03 g/mol
LogP6.13
Rot. Bonds5

About methyl 5-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-chlorobenzoate

methyl 5-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-chlorobenzoate (PubChem CID 137074562) has the molecular formula C29H30ClN3O3 and a molecular weight of 504.03 g/mol. Its IUPAC name is methyl 5-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-chlorobenzoate.

Molecular Properties

Compound Namemethyl 5-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-chlorobenzoate
PubChem CID137074562
Molecular FormulaC29H30ClN3O3
Molecular Weight504.03 g/mol
Exact Mass503.20
IUPAC Namemethyl 5-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-chlorobenzoate
SMILESCOC(=O)c1cc(/N=C/c2c(C)[nH]n(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2=O)ccc1Cl
InChIInChI=1S/C29H30ClN3O3/c1-17-25(16-31-22-5-8-26(30)24(12-22)28(35)36-2)27(34)33(32-17)23-6-3-21(4-7-23)29-13-18-9-19(14-29)11-20(10-18)15-29/h3-8,12,16,18-20,32H,9-11,13-15H2,1-2H3/b31-16+
InChIKeyRGJUWUPODKRXAK-WCMJOSRZSA-N
XLogP6.13
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.03
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-methoxyphenyl]methyl]isoindole-1,3-dione
CID 137075183
2-[4-(1-adamantyl)phenyl]-4-[(2,3-dimethyl-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 137074232
N-[(Z)-[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide
CID 135781921
1-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-benzylthiourea
CID 137070418
methyl 2-chloro-5-[[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
CID 135628478
2-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135635182
2-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 135699749
2-hydroxy-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid
CID 135699752
4-[(3-chloro-4-methoxyphenyl)iminomethyl]-2-(3-chloro-4-methylphenyl)-5-methyl-1H-pyrazol-3-one
CID 137075332
N-[(Z)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide
CID 135781920
N-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide
CID 136854041
methyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate
CID 135619866

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-chlorobenzoate?
The IUPAC name of methyl 5-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-chlorobenzoate (CID 137074562) is methyl 5-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-chlorobenzoate.
What is the SMILES notation for methyl 5-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-chlorobenzoate?
The canonical SMILES for methyl 5-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-chlorobenzoate is COC(=O)c1cc(/N=C/c2c(C)[nH]n(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2=O)ccc1Cl.
What is the InChIKey of methyl 5-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-chlorobenzoate?
The InChIKey is RGJUWUPODKRXAK-WCMJOSRZSA-N. The full InChI is InChI=1S/C29H30ClN3O3/c1-17-25(16-31-22-5-8-26(30)24(12-22)28(35)36-2)27(34)33(32-17)23-6-3-21(4-7-23)29-13-18-9-19(14-29)11-20(10-18)15-29/h3-8,12,16,18-20,32H,9-11,13-15H2,1-2H3/b31-16+.
What are the key properties of methyl 5-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-chlorobenzoate?
methyl 5-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-chlorobenzoate has a molecular weight of 504.03 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-chlorobenzoate is sourced from PubChem (CID 137074562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).