5-(1-adamantyl)-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide

C24H30N4O4 — CID 6061722

IUPAC5-(1-adamantyl)-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCOc1cc(OC)c(OC)cc1/C=N\NC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)[nH]n1
InChIInChI=1S/C24H30N4O4/c1-30-19-9-21(32-3)20(31-2)7-17(19)13-25-28-23(29)18-8-22(27-26-18)24-10-14-4-15(11-24)6-16(5-14)12-24/h7-9,13-16H,4-6,10-12H2,1-3H3,(H,26,27)(H,28,29)/b25-13-
InChIKeyUDHXHWQUVAXLID-MXAYSNPKSA-N
MW438.53 g/mol
LogP3.67
Rot. Bonds7

About 5-(1-adamantyl)-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide

5-(1-adamantyl)-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 6061722) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is 5-(1-adamantyl)-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(1-adamantyl)-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID6061722
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name5-(1-adamantyl)-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCOc1cc(OC)c(OC)cc1/C=N\NC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)[nH]n1
InChIInChI=1S/C24H30N4O4/c1-30-19-9-21(32-3)20(31-2)7-17(19)13-25-28-23(29)18-8-22(27-26-18)24-10-14-4-15(11-24)6-16(5-14)12-24/h7-9,13-16H,4-6,10-12H2,1-3H3,(H,26,27)(H,28,29)/b25-13-
InChIKeyUDHXHWQUVAXLID-MXAYSNPKSA-N
XLogP3.67
TPSA97.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(1-adamantyl)-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

5-(1-adamantyl)-N-(pyridin-4-ylmethylideneamino)-1H-pyrazole-3-carboxamide
CID 2868025
5-(1-adamantyl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 135457635
5-(1-adamantyl)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 136820396
5-thiophen-2-yl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 1185019
2-(1-adamantyl)-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 9122763
5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 6869541
5-(1-adamantyl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-pyrazole-3-carboxamide
CID 2868822
5-(1-adamantyl)-N-[[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
CID 124866632
N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]pyridine-2-carboxamide
CID 6866321
6-methyl-2-oxo-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrimidine-4-carboxamide
CID 110526032
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 5402501
5-cyclopropyl-N-[(2-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 760855

Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantyl)-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-(1-adamantyl)-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (CID 6061722) is 5-(1-adamantyl)-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-(1-adamantyl)-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-(1-adamantyl)-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is COc1cc(OC)c(OC)cc1/C=N\NC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)[nH]n1.
What is the InChIKey of 5-(1-adamantyl)-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is UDHXHWQUVAXLID-MXAYSNPKSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-30-19-9-21(32-3)20(31-2)7-17(19)13-25-28-23(29)18-8-22(27-26-18)24-10-14-4-15(11-24)6-16(5-14)12-24/h7-9,13-16H,4-6,10-12H2,1-3H3,(H,26,27)(H,28,29)/b25-13-.
What are the key properties of 5-(1-adamantyl)-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
5-(1-adamantyl)-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 438.53 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantyl)-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6061722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).