2-[4-(1-adamantyl)phenyl]-4-[(2,3-dimethyl-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one

C29H32N4O3 — CID 137074232

IUPAC2-[4-(1-adamantyl)phenyl]-4-[(2,3-dimethyl-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(=O)c1/C=N/c1ccc([N+](=O)[O-])c(C)c1C
InChIInChI=1S/C29H32N4O3/c1-17-18(2)27(33(35)36)9-8-26(17)30-16-25-19(3)31-32(28(25)34)24-6-4-23(5-7-24)29-13-20-10-21(14-29)12-22(11-20)15-29/h4-9,16,20-22,31H,10-15H2,1-3H3/b30-16+
InChIKeySHBCPEQDUXRUMZ-OKCVXOCRSA-N
MW484.60 g/mol
LogP6.22
Rot. Bonds5

About 2-[4-(1-adamantyl)phenyl]-4-[(2,3-dimethyl-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one

2-[4-(1-adamantyl)phenyl]-4-[(2,3-dimethyl-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 137074232) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-[4-(1-adamantyl)phenyl]-4-[(2,3-dimethyl-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[4-(1-adamantyl)phenyl]-4-[(2,3-dimethyl-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
PubChem CID137074232
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Name2-[4-(1-adamantyl)phenyl]-4-[(2,3-dimethyl-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(=O)c1/C=N/c1ccc([N+](=O)[O-])c(C)c1C
InChIInChI=1S/C29H32N4O3/c1-17-18(2)27(33(35)36)9-8-26(17)30-16-25-19(3)31-32(28(25)34)24-6-4-23(5-7-24)29-13-20-10-21(14-29)12-22(11-20)15-29/h4-9,16,20-22,31H,10-15H2,1-3H3/b30-16+
InChIKeySHBCPEQDUXRUMZ-OKCVXOCRSA-N
XLogP6.22
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-chlorobenzoate
CID 137074562
1-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-benzylthiourea
CID 137070418
5-methyl-2-(4-methylphenyl)-4-[(4-nitrophenyl)iminomethyl]-1H-pyrazol-3-one
CID 2856783
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-bromophenyl)-4-[(2-chloro-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135628530
N-[(Z)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide
CID 135781920
N-[(Z)-[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide
CID 135781921
5-methyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135411322
4-[(2-chlorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 687874
N-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide
CID 136854041
5-methyl-2-(4-methylphenyl)-4-[(2-methylsulfanylphenyl)iminomethyl]-1H-pyrazol-3-one
CID 3463465
1-(4-methyl-3,5-dinitrophenyl)adamantane
CID 3889640

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-adamantyl)phenyl]-4-[(2,3-dimethyl-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-[4-(1-adamantyl)phenyl]-4-[(2,3-dimethyl-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one (CID 137074232) is 2-[4-(1-adamantyl)phenyl]-4-[(2,3-dimethyl-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[4-(1-adamantyl)phenyl]-4-[(2,3-dimethyl-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-[4-(1-adamantyl)phenyl]-4-[(2,3-dimethyl-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(=O)c1/C=N/c1ccc([N+](=O)[O-])c(C)c1C.
What is the InChIKey of 2-[4-(1-adamantyl)phenyl]-4-[(2,3-dimethyl-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is SHBCPEQDUXRUMZ-OKCVXOCRSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-17-18(2)27(33(35)36)9-8-26(17)30-16-25-19(3)31-32(28(25)34)24-6-4-23(5-7-24)29-13-20-10-21(14-29)12-22(11-20)15-29/h4-9,16,20-22,31H,10-15H2,1-3H3/b30-16+.
What are the key properties of 2-[4-(1-adamantyl)phenyl]-4-[(2,3-dimethyl-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
2-[4-(1-adamantyl)phenyl]-4-[(2,3-dimethyl-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 484.60 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-adamantyl)phenyl]-4-[(2,3-dimethyl-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 137074232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).