N-(2-adamantyl)-3-(4-chloropyrazol-1-yl)propanamide

C16H22ClN3O — CID 19542078

IUPACN-(2-adamantyl)-3-(4-chloropyrazol-1-yl)propanamide
SMILESO=C(CCn1cc(Cl)cn1)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H22ClN3O/c17-14-8-18-20(9-14)2-1-15(21)19-16-12-4-10-3-11(6-12)7-13(16)5-10/h8-13,16H,1-7H2,(H,19,21)
InChIKeyUMYCABIBDSWXRD-UHFFFAOYSA-N
MW307.82 g/mol
LogP2.87
Rot. Bonds4

About N-(2-adamantyl)-3-(4-chloropyrazol-1-yl)propanamide

N-(2-adamantyl)-3-(4-chloropyrazol-1-yl)propanamide (PubChem CID 19542078) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is N-(2-adamantyl)-3-(4-chloropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(2-adamantyl)-3-(4-chloropyrazol-1-yl)propanamide
PubChem CID19542078
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC NameN-(2-adamantyl)-3-(4-chloropyrazol-1-yl)propanamide
SMILESO=C(CCn1cc(Cl)cn1)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H22ClN3O/c17-14-8-18-20(9-14)2-1-15(21)19-16-12-4-10-3-11(6-12)7-13(16)5-10/h8-13,16H,1-7H2,(H,19,21)
InChIKeyUMYCABIBDSWXRD-UHFFFAOYSA-N
XLogP2.87
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-3-(4-chloropyrazol-1-yl)propanamide?
The IUPAC name of N-(2-adamantyl)-3-(4-chloropyrazol-1-yl)propanamide (CID 19542078) is N-(2-adamantyl)-3-(4-chloropyrazol-1-yl)propanamide.
What is the SMILES notation for N-(2-adamantyl)-3-(4-chloropyrazol-1-yl)propanamide?
The canonical SMILES for N-(2-adamantyl)-3-(4-chloropyrazol-1-yl)propanamide is O=C(CCn1cc(Cl)cn1)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(2-adamantyl)-3-(4-chloropyrazol-1-yl)propanamide?
The InChIKey is UMYCABIBDSWXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c17-14-8-18-20(9-14)2-1-15(21)19-16-12-4-10-3-11(6-12)7-13(16)5-10/h8-13,16H,1-7H2,(H,19,21).
What are the key properties of N-(2-adamantyl)-3-(4-chloropyrazol-1-yl)propanamide?
N-(2-adamantyl)-3-(4-chloropyrazol-1-yl)propanamide has a molecular weight of 307.82 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-3-(4-chloropyrazol-1-yl)propanamide is sourced from PubChem (CID 19542078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).