N-(5-acetamido-2-adamantyl)-1-butylpyrazole-4-carboxamide

C20H30N4O2 — CID 158353779

IUPACN-(5-acetamido-2-adamantyl)-1-butylpyrazole-4-carboxamide
SMILESCCCCn1cc(C(=O)NC2C3CC4CC2CC(NC(C)=O)(C4)C3)cn1
InChIInChI=1S/C20H30N4O2/c1-3-4-5-24-12-17(11-21-24)19(26)22-18-15-6-14-7-16(18)10-20(8-14,9-15)23-13(2)25/h11-12,14-16,18H,3-10H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyGSQDJNKSURVUDG-UHFFFAOYSA-N
MW358.49 g/mol
LogP2.50
Rot. Bonds6

About N-(5-acetamido-2-adamantyl)-1-butylpyrazole-4-carboxamide

N-(5-acetamido-2-adamantyl)-1-butylpyrazole-4-carboxamide (PubChem CID 158353779) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is N-(5-acetamido-2-adamantyl)-1-butylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-acetamido-2-adamantyl)-1-butylpyrazole-4-carboxamide
PubChem CID158353779
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC NameN-(5-acetamido-2-adamantyl)-1-butylpyrazole-4-carboxamide
SMILESCCCCn1cc(C(=O)NC2C3CC4CC2CC(NC(C)=O)(C4)C3)cn1
InChIInChI=1S/C20H30N4O2/c1-3-4-5-24-12-17(11-21-24)19(26)22-18-15-6-14-7-16(18)10-20(8-14,9-15)23-13(2)25/h11-12,14-16,18H,3-10H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyGSQDJNKSURVUDG-UHFFFAOYSA-N
XLogP2.50
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-acetamido-2-adamantyl)-1-butylpyrazole-4-carboxamide?
The IUPAC name of N-(5-acetamido-2-adamantyl)-1-butylpyrazole-4-carboxamide (CID 158353779) is N-(5-acetamido-2-adamantyl)-1-butylpyrazole-4-carboxamide.
What is the SMILES notation for N-(5-acetamido-2-adamantyl)-1-butylpyrazole-4-carboxamide?
The canonical SMILES for N-(5-acetamido-2-adamantyl)-1-butylpyrazole-4-carboxamide is CCCCn1cc(C(=O)NC2C3CC4CC2CC(NC(C)=O)(C4)C3)cn1.
What is the InChIKey of N-(5-acetamido-2-adamantyl)-1-butylpyrazole-4-carboxamide?
The InChIKey is GSQDJNKSURVUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-3-4-5-24-12-17(11-21-24)19(26)22-18-15-6-14-7-16(18)10-20(8-14,9-15)23-13(2)25/h11-12,14-16,18H,3-10H2,1-2H3,(H,22,26)(H,23,25).
What are the key properties of N-(5-acetamido-2-adamantyl)-1-butylpyrazole-4-carboxamide?
N-(5-acetamido-2-adamantyl)-1-butylpyrazole-4-carboxamide has a molecular weight of 358.49 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetamido-2-adamantyl)-1-butylpyrazole-4-carboxamide is sourced from PubChem (CID 158353779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).