5-(1-adamantyl)-N-(pyridin-4-ylmethylideneamino)-1H-pyrazole-3-carboxamide

C20H23N5O — CID 2868025

IUPAC5-(1-adamantyl)-N-(pyridin-4-ylmethylideneamino)-1H-pyrazole-3-carboxamide
SMILESO=C(NN=Cc1ccncc1)c1cc(C23CC4CC(CC(C4)C2)C3)[nH]n1
InChIInChI=1S/C20H23N5O/c26-19(25-22-12-13-1-3-21-4-2-13)17-8-18(24-23-17)20-9-14-5-15(10-20)7-16(6-14)11-20/h1-4,8,12,14-16H,5-7,9-11H2,(H,23,24)(H,25,26)
InChIKeyNHKRYOQYFQYLBG-UHFFFAOYSA-N
MW349.44 g/mol
LogP3.04
Rot. Bonds4

About 5-(1-adamantyl)-N-(pyridin-4-ylmethylideneamino)-1H-pyrazole-3-carboxamide

5-(1-adamantyl)-N-(pyridin-4-ylmethylideneamino)-1H-pyrazole-3-carboxamide (PubChem CID 2868025) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 5-(1-adamantyl)-N-(pyridin-4-ylmethylideneamino)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(1-adamantyl)-N-(pyridin-4-ylmethylideneamino)-1H-pyrazole-3-carboxamide
PubChem CID2868025
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name5-(1-adamantyl)-N-(pyridin-4-ylmethylideneamino)-1H-pyrazole-3-carboxamide
SMILESO=C(NN=Cc1ccncc1)c1cc(C23CC4CC(CC(C4)C2)C3)[nH]n1
InChIInChI=1S/C20H23N5O/c26-19(25-22-12-13-1-3-21-4-2-13)17-8-18(24-23-17)20-9-14-5-15(10-20)7-16(6-14)11-20/h1-4,8,12,14-16H,5-7,9-11H2,(H,23,24)(H,25,26)
InChIKeyNHKRYOQYFQYLBG-UHFFFAOYSA-N
XLogP3.04
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 53.04
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

5-(1-adamantyl)-N-[[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
CID 124866632
5-(1-adamantyl)-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 6061722
5-(1-adamantyl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-pyrazole-3-carboxamide
CID 2868822
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
4-N,6-N-bis(pyridin-4-ylmethylideneamino)pyrimidine-4,6-dicarboxamide
CID 158525802
5-cyclopropyl-N-[(Z)-(4-fluorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 5402389
3-(4-fluorophenyl)-N-(pyridin-4-ylmethylideneamino)-1H-pyrazole-5-carboxamide
CID 761755
N-[(4-chlorophenyl)methylideneamino]-5-cyclopropyl-1H-pyrazole-3-carboxamide
CID 760857
1-[(Z)-pyridin-4-ylmethylideneamino]-3-[(E)-pyridin-4-ylmethylideneamino]urea
CID 54600785
N-[[4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl]methylideneamino]pyridine-4-carboxamide
CID 1101714
3-hydroxy-N-[(E)-pyridin-4-ylmethylideneamino]benzamide
CID 6911445

Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantyl)-N-(pyridin-4-ylmethylideneamino)-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-(1-adamantyl)-N-(pyridin-4-ylmethylideneamino)-1H-pyrazole-3-carboxamide (CID 2868025) is 5-(1-adamantyl)-N-(pyridin-4-ylmethylideneamino)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-(1-adamantyl)-N-(pyridin-4-ylmethylideneamino)-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-(1-adamantyl)-N-(pyridin-4-ylmethylideneamino)-1H-pyrazole-3-carboxamide is O=C(NN=Cc1ccncc1)c1cc(C23CC4CC(CC(C4)C2)C3)[nH]n1.
What is the InChIKey of 5-(1-adamantyl)-N-(pyridin-4-ylmethylideneamino)-1H-pyrazole-3-carboxamide?
The InChIKey is NHKRYOQYFQYLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c26-19(25-22-12-13-1-3-21-4-2-13)17-8-18(24-23-17)20-9-14-5-15(10-20)7-16(6-14)11-20/h1-4,8,12,14-16H,5-7,9-11H2,(H,23,24)(H,25,26).
What are the key properties of 5-(1-adamantyl)-N-(pyridin-4-ylmethylideneamino)-1H-pyrazole-3-carboxamide?
5-(1-adamantyl)-N-(pyridin-4-ylmethylideneamino)-1H-pyrazole-3-carboxamide has a molecular weight of 349.44 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantyl)-N-(pyridin-4-ylmethylideneamino)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 2868025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).