N-[[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]methylideneamino]adamantane-1-carboxamide

C19H25N5O — CID 4682684

IUPACN-[[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]methylideneamino]adamantane-1-carboxamide
SMILESCc1nn(CCC#N)cc1C=NNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H25N5O/c1-13-17(12-24(23-13)4-2-3-20)11-21-22-18(25)19-8-14-5-15(9-19)7-16(6-14)10-19/h11-12,14-16H,2,4-10H2,1H3,(H,22,25)
InChIKeyQTMZISSNIGUPID-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.77
Rot. Bonds5

About N-[[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]methylideneamino]adamantane-1-carboxamide

N-[[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]methylideneamino]adamantane-1-carboxamide (PubChem CID 4682684) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is N-[[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]methylideneamino]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]methylideneamino]adamantane-1-carboxamide
PubChem CID4682684
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC NameN-[[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]methylideneamino]adamantane-1-carboxamide
SMILESCc1nn(CCC#N)cc1C=NNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H25N5O/c1-13-17(12-24(23-13)4-2-3-20)11-21-22-18(25)19-8-14-5-15(9-19)7-16(6-14)10-19/h11-12,14-16H,2,4-10H2,1H3,(H,22,25)
InChIKeyQTMZISSNIGUPID-UHFFFAOYSA-N
XLogP2.77
TPSA83.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-adamantyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide
CID 4335808
2-(1-adamantyl)-N-(1,3-dimethyl-1H-pyrazol-4-yl)acetamide
CID 4671711
2-(1-Adamantyl)-N'~1~-[(1-ethyl-5-fluoro-1H-pyrazol-4-YL)methylene]acetohydrazide
CID 119056000
2-(1-adamantyl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide
CID 124854415
2-(1-adamantyl)-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide
CID 171131064
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyladamantane-1-carboxamide
CID 4373315
N-[(1-Ethyl-3-methyl-1H-pyrazol-4-YL)methyl]-N-methyl-1-adamantanecarboxamide
CID 19578175
2-(1-adamantyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]acetamide
CID 3512283
2-(1-adamantyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylacetamide
CID 4075995
2-(1-adamantyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]acetamide
CID 4113353
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide
CID 4200764
N-[(1,5-dimethylpyrazol-4-yl)methyl]adamantane-1-carboxamide
CID 4324914

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]methylideneamino]adamantane-1-carboxamide?
The IUPAC name of N-[[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]methylideneamino]adamantane-1-carboxamide (CID 4682684) is N-[[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]methylideneamino]adamantane-1-carboxamide.
What is the SMILES notation for N-[[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]methylideneamino]adamantane-1-carboxamide?
The canonical SMILES for N-[[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]methylideneamino]adamantane-1-carboxamide is Cc1nn(CCC#N)cc1C=NNC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]methylideneamino]adamantane-1-carboxamide?
The InChIKey is QTMZISSNIGUPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O/c1-13-17(12-24(23-13)4-2-3-20)11-21-22-18(25)19-8-14-5-15(9-19)7-16(6-14)10-19/h11-12,14-16H,2,4-10H2,1H3,(H,22,25).
What are the key properties of N-[[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]methylideneamino]adamantane-1-carboxamide?
N-[[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]methylideneamino]adamantane-1-carboxamide has a molecular weight of 339.44 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]methylideneamino]adamantane-1-carboxamide is sourced from PubChem (CID 4682684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).