1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-nitrophenyl)-1-adamantyl]urea

C28H31N5O4 — CID 3451947

IUPAC1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-nitrophenyl)-1-adamantyl]urea
SMILESCc1c(NC(=O)NC23CC4CC(C2)CC(c2ccc([N+](=O)[O-])cc2)(C4)C3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C28H31N5O4/c1-18-24(25(34)32(31(18)2)22-6-4-3-5-7-22)29-26(35)30-28-15-19-12-20(16-28)14-27(13-19,17-28)21-8-10-23(11-9-21)33(36)37/h3-11,19-20H,12-17H2,1-2H3,(H2,29,30,35)
InChIKeyMWNKPPZZUWVDFM-UHFFFAOYSA-N
MW501.59 g/mol
LogP4.80
Rot. Bonds5

About 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-nitrophenyl)-1-adamantyl]urea

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-nitrophenyl)-1-adamantyl]urea (PubChem CID 3451947) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-nitrophenyl)-1-adamantyl]urea.

Molecular Properties

Compound Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-nitrophenyl)-1-adamantyl]urea
PubChem CID3451947
Molecular FormulaC28H31N5O4
Molecular Weight501.59 g/mol
Exact Mass501.24
IUPAC Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-nitrophenyl)-1-adamantyl]urea
SMILESCc1c(NC(=O)NC23CC4CC(C2)CC(c2ccc([N+](=O)[O-])cc2)(C4)C3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C28H31N5O4/c1-18-24(25(34)32(31(18)2)22-6-4-3-5-7-22)29-26(35)30-28-15-19-12-20(16-28)14-27(13-19,17-28)21-8-10-23(11-9-21)33(36)37/h3-11,19-20H,12-17H2,1-2H3,(H2,29,30,35)
InChIKeyMWNKPPZZUWVDFM-UHFFFAOYSA-N
XLogP4.80
TPSA111.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1-adamantylcarbamoyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]propanamide
CID 60511964
(3R,5S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dimethyladamantane-1-carboxamide
CID 27819709
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 23860913
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea
CID 6870089
methyl 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-5-nitrobenzoate
CID 2583203
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide
CID 23767971
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-4-carboxamide
CID 119261452
N-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21167259
(5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 6923756
2,2,2-trichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 818335
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-nitro-1-benzothiophene-2-carboxamide
CID 2971544

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-nitrophenyl)-1-adamantyl]urea?
The IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-nitrophenyl)-1-adamantyl]urea (CID 3451947) is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-nitrophenyl)-1-adamantyl]urea.
What is the SMILES notation for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-nitrophenyl)-1-adamantyl]urea?
The canonical SMILES for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-nitrophenyl)-1-adamantyl]urea is Cc1c(NC(=O)NC23CC4CC(C2)CC(c2ccc([N+](=O)[O-])cc2)(C4)C3)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-nitrophenyl)-1-adamantyl]urea?
The InChIKey is MWNKPPZZUWVDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-18-24(25(34)32(31(18)2)22-6-4-3-5-7-22)29-26(35)30-28-15-19-12-20(16-28)14-27(13-19,17-28)21-8-10-23(11-9-21)33(36)37/h3-11,19-20H,12-17H2,1-2H3,(H2,29,30,35).
What are the key properties of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-nitrophenyl)-1-adamantyl]urea?
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-nitrophenyl)-1-adamantyl]urea has a molecular weight of 501.59 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-nitrophenyl)-1-adamantyl]urea is sourced from PubChem (CID 3451947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).