N'-[2-(1-adamantyl)acetyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carbohydrazide

C24H29ClN4O2 — CID 26260510

IUPACN'-[2-(1-adamantyl)acetyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carbohydrazide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)NNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H29ClN4O2/c1-15-21(22(25)29(28-15)14-16-5-3-2-4-6-16)23(31)27-26-20(30)13-24-10-17-7-18(11-24)9-19(8-17)12-24/h2-6,17-19H,7-14H2,1H3,(H,26,30)(H,27,31)
InChIKeyVPOCOOBEGCNHPF-UHFFFAOYSA-N
MW440.98 g/mol
LogP4.26
Rot. Bonds5

About N'-[2-(1-adamantyl)acetyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carbohydrazide

N'-[2-(1-adamantyl)acetyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carbohydrazide (PubChem CID 26260510) has the molecular formula C24H29ClN4O2 and a molecular weight of 440.98 g/mol. Its IUPAC name is N'-[2-(1-adamantyl)acetyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(1-adamantyl)acetyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carbohydrazide
PubChem CID26260510
Molecular FormulaC24H29ClN4O2
Molecular Weight440.98 g/mol
Exact Mass440.20
IUPAC NameN'-[2-(1-adamantyl)acetyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carbohydrazide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)NNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H29ClN4O2/c1-15-21(22(25)29(28-15)14-16-5-3-2-4-6-16)23(31)27-26-20(30)13-24-10-17-7-18(11-24)9-19(8-17)12-24/h2-6,17-19H,7-14H2,1H3,(H,26,30)(H,27,31)
InChIKeyVPOCOOBEGCNHPF-UHFFFAOYSA-N
XLogP4.26
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.98
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-[2-(1-adamantyl)acetyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carbohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1-adamantyl)acetyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carbohydrazide?
The IUPAC name of N'-[2-(1-adamantyl)acetyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carbohydrazide (CID 26260510) is N'-[2-(1-adamantyl)acetyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carbohydrazide.
What is the SMILES notation for N'-[2-(1-adamantyl)acetyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carbohydrazide?
The canonical SMILES for N'-[2-(1-adamantyl)acetyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carbohydrazide is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NNC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N'-[2-(1-adamantyl)acetyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carbohydrazide?
The InChIKey is VPOCOOBEGCNHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O2/c1-15-21(22(25)29(28-15)14-16-5-3-2-4-6-16)23(31)27-26-20(30)13-24-10-17-7-18(11-24)9-19(8-17)12-24/h2-6,17-19H,7-14H2,1H3,(H,26,30)(H,27,31).
What are the key properties of N'-[2-(1-adamantyl)acetyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carbohydrazide?
N'-[2-(1-adamantyl)acetyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carbohydrazide has a molecular weight of 440.98 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1-adamantyl)acetyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carbohydrazide is sourced from PubChem (CID 26260510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).