N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-pyrrolidin-1-ium-1-ylacetamide

C23H26N5O+ — CID 7270875

IUPACN-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-pyrrolidin-1-ium-1-ylacetamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=O)C[NH+]2CCCC2)cc1
InChIInChI=1S/C23H25N5O/c1-18-9-11-19(12-10-18)23-20(16-28(26-23)21-7-3-2-4-8-21)15-24-25-22(29)17-27-13-5-6-14-27/h2-4,7-12,15-16H,5-6,13-14,17H2,1H3,(H,25,29)/p+1/b24-15-
InChIKeyWYHSQVQMBHWSJK-IWIPYMOSSA-O
MW388.50 g/mol
LogP1.98
Rot. Bonds6

About N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-pyrrolidin-1-ium-1-ylacetamide

N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-pyrrolidin-1-ium-1-ylacetamide (PubChem CID 7270875) has the molecular formula C23H26N5O+ and a molecular weight of 388.50 g/mol. Its IUPAC name is N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-pyrrolidin-1-ium-1-ylacetamide.

Molecular Properties

Compound NameN-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-pyrrolidin-1-ium-1-ylacetamide
PubChem CID7270875
Molecular FormulaC23H26N5O+
Molecular Weight388.50 g/mol
Exact Mass388.21
IUPAC NameN-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-pyrrolidin-1-ium-1-ylacetamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=O)C[NH+]2CCCC2)cc1
InChIInChI=1S/C23H25N5O/c1-18-9-11-19(12-10-18)23-20(16-28(26-23)21-7-3-2-4-8-21)15-24-25-22(29)17-27-13-5-6-14-27/h2-4,7-12,15-16H,5-6,13-14,17H2,1H3,(H,25,29)/p+1/b24-15-
InChIKeyWYHSQVQMBHWSJK-IWIPYMOSSA-O
XLogP1.98
TPSA63.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]tridecanamide
CID 2856899
2-(2-methoxyphenoxy)-N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]acetamide
CID 5456741
2-chloro-N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide
CID 6899907
N-cyclopropyl-N'-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide
CID 9352555
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 6024301
4-chloro-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 6872953
4-methyl-N-[2-oxo-2-[(2Z)-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]hydrazinyl]ethyl]benzamide
CID 6271933
3-chloro-N-[2-[(2Z)-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 6106404
N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]quinoline-2-carboxamide
CID 3647905
N-[2-[(2Z)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]dodecanamide
CID 6026582
[4,5-diacetyloxy-2-[[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamoyl]phenyl] acetate
CID 139220582
N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 6270484

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-pyrrolidin-1-ium-1-ylacetamide?
The IUPAC name of N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-pyrrolidin-1-ium-1-ylacetamide (CID 7270875) is N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-pyrrolidin-1-ium-1-ylacetamide.
What is the SMILES notation for N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-pyrrolidin-1-ium-1-ylacetamide?
The canonical SMILES for N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-pyrrolidin-1-ium-1-ylacetamide is Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=O)C[NH+]2CCCC2)cc1.
What is the InChIKey of N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-pyrrolidin-1-ium-1-ylacetamide?
The InChIKey is WYHSQVQMBHWSJK-IWIPYMOSSA-O. The full InChI is InChI=1S/C23H25N5O/c1-18-9-11-19(12-10-18)23-20(16-28(26-23)21-7-3-2-4-8-21)15-24-25-22(29)17-27-13-5-6-14-27/h2-4,7-12,15-16H,5-6,13-14,17H2,1H3,(H,25,29)/p+1/b24-15-.
What are the key properties of N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-pyrrolidin-1-ium-1-ylacetamide?
N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-pyrrolidin-1-ium-1-ylacetamide has a molecular weight of 388.50 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-pyrrolidin-1-ium-1-ylacetamide is sourced from PubChem (CID 7270875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).