5-(1-adamantyl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-pyrazole-3-carboxamide

C24H28N4O — CID 2868822

IUPAC5-(1-adamantyl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-pyrazole-3-carboxamide
SMILESCC(C=NNC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)[nH]n1)=Cc1ccccc1
InChIInChI=1S/C24H28N4O/c1-16(7-17-5-3-2-4-6-17)15-25-28-23(29)21-11-22(27-26-21)24-12-18-8-19(13-24)10-20(9-18)14-24/h2-7,11,15,18-20H,8-10,12-14H2,1H3,(H,26,27)(H,28,29)
InChIKeyBIAGHROKFJJQEE-UHFFFAOYSA-N
MW388.52 g/mol
LogP4.70
Rot. Bonds5

About 5-(1-adamantyl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-pyrazole-3-carboxamide

5-(1-adamantyl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-pyrazole-3-carboxamide (PubChem CID 2868822) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is 5-(1-adamantyl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(1-adamantyl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-pyrazole-3-carboxamide
PubChem CID2868822
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC Name5-(1-adamantyl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-pyrazole-3-carboxamide
SMILESCC(C=NNC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)[nH]n1)=Cc1ccccc1
InChIInChI=1S/C24H28N4O/c1-16(7-17-5-3-2-4-6-17)15-25-28-23(29)21-11-22(27-26-21)24-12-18-8-19(13-24)10-20(9-18)14-24/h2-7,11,15,18-20H,8-10,12-14H2,1H3,(H,26,27)(H,28,29)
InChIKeyBIAGHROKFJJQEE-UHFFFAOYSA-N
XLogP4.70
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

5-(1-adamantyl)-N-[[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
CID 124866632
5-(1-adamantyl)-N-(pyridin-4-ylmethylideneamino)-1H-pyrazole-3-carboxamide
CID 2868025
5-methyl-N-[[2-methyl-3-[4-[2-methyl-3-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]prop-1-enyl]phenyl]prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
CID 3097199
5-(1-adamantyl)-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 6061722
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
2-hydroxy-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]benzamide
CID 6898776
5-tert-butyl-N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
CID 44722262
N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 6048763
3-(2-chlorophenyl)-N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
CID 6862681
3-(4-chlorophenyl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-pyrazole-5-carboxamide
CID 1362287
3-(4-bromophenyl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
CID 6002219

Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantyl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-(1-adamantyl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-pyrazole-3-carboxamide (CID 2868822) is 5-(1-adamantyl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-(1-adamantyl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-(1-adamantyl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-pyrazole-3-carboxamide is CC(C=NNC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)[nH]n1)=Cc1ccccc1.
What is the InChIKey of 5-(1-adamantyl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-pyrazole-3-carboxamide?
The InChIKey is BIAGHROKFJJQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O/c1-16(7-17-5-3-2-4-6-17)15-25-28-23(29)21-11-22(27-26-21)24-12-18-8-19(13-24)10-20(9-18)14-24/h2-7,11,15,18-20H,8-10,12-14H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 5-(1-adamantyl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-pyrazole-3-carboxamide?
5-(1-adamantyl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-pyrazole-3-carboxamide has a molecular weight of 388.52 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantyl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 2868822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).