N-[3-[(3-fluorobenzoyl)amino]-1-adamantyl]-1-methylpyrazole-3-carboxamide

C22H25FN4O2 — CID 44632734

IUPACN-[3-[(3-fluorobenzoyl)amino]-1-adamantyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)NC23CC4CC(CC(NC(=O)c5cccc(F)c5)(C4)C2)C3)n1
InChIInChI=1S/C22H25FN4O2/c1-27-6-5-18(26-27)20(29)25-22-11-14-7-15(12-22)10-21(9-14,13-22)24-19(28)16-3-2-4-17(23)8-16/h2-6,8,14-15H,7,9-13H2,1H3,(H,24,28)(H,25,29)
InChIKeyWAGMXEDSTVTMDW-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.81
Rot. Bonds4

About N-[3-[(3-fluorobenzoyl)amino]-1-adamantyl]-1-methylpyrazole-3-carboxamide

N-[3-[(3-fluorobenzoyl)amino]-1-adamantyl]-1-methylpyrazole-3-carboxamide (PubChem CID 44632734) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[3-[(3-fluorobenzoyl)amino]-1-adamantyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(3-fluorobenzoyl)amino]-1-adamantyl]-1-methylpyrazole-3-carboxamide
PubChem CID44632734
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC NameN-[3-[(3-fluorobenzoyl)amino]-1-adamantyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)NC23CC4CC(CC(NC(=O)c5cccc(F)c5)(C4)C2)C3)n1
InChIInChI=1S/C22H25FN4O2/c1-27-6-5-18(26-27)20(29)25-22-11-14-7-15(12-22)10-21(9-14,13-22)24-19(28)16-3-2-4-17(23)8-16/h2-6,8,14-15H,7,9-13H2,1H3,(H,24,28)(H,25,29)
InChIKeyWAGMXEDSTVTMDW-UHFFFAOYSA-N
XLogP2.81
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-fluorobenzoyl)amino]-1-adamantyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[3-[(3-fluorobenzoyl)amino]-1-adamantyl]-1-methylpyrazole-3-carboxamide (CID 44632734) is N-[3-[(3-fluorobenzoyl)amino]-1-adamantyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[(3-fluorobenzoyl)amino]-1-adamantyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[3-[(3-fluorobenzoyl)amino]-1-adamantyl]-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)NC23CC4CC(CC(NC(=O)c5cccc(F)c5)(C4)C2)C3)n1.
What is the InChIKey of N-[3-[(3-fluorobenzoyl)amino]-1-adamantyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is WAGMXEDSTVTMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-27-6-5-18(26-27)20(29)25-22-11-14-7-15(12-22)10-21(9-14,13-22)24-19(28)16-3-2-4-17(23)8-16/h2-6,8,14-15H,7,9-13H2,1H3,(H,24,28)(H,25,29).
What are the key properties of N-[3-[(3-fluorobenzoyl)amino]-1-adamantyl]-1-methylpyrazole-3-carboxamide?
N-[3-[(3-fluorobenzoyl)amino]-1-adamantyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-fluorobenzoyl)amino]-1-adamantyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 44632734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).