N-[1-(1-adamantyl)propyl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide

C24H30ClN3O2 — CID 19276504

IUPACN-[1-(1-adamantyl)propyl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide
SMILESCCC(NC(=O)c1ccn(COc2cccc(Cl)c2)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H30ClN3O2/c1-2-22(24-12-16-8-17(13-24)10-18(9-16)14-24)26-23(29)21-6-7-28(27-21)15-30-20-5-3-4-19(25)11-20/h3-7,11,16-18,22H,2,8-10,12-15H2,1H3,(H,26,29)
InChIKeyUSJZYSDNWLLYNS-UHFFFAOYSA-N
MW427.98 g/mol
LogP5.30
Rot. Bonds7

About N-[1-(1-adamantyl)propyl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide

N-[1-(1-adamantyl)propyl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19276504) has the molecular formula C24H30ClN3O2 and a molecular weight of 427.98 g/mol. Its IUPAC name is N-[1-(1-adamantyl)propyl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)propyl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19276504
Molecular FormulaC24H30ClN3O2
Molecular Weight427.98 g/mol
Exact Mass427.20
IUPAC NameN-[1-(1-adamantyl)propyl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide
SMILESCCC(NC(=O)c1ccn(COc2cccc(Cl)c2)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H30ClN3O2/c1-2-22(24-12-16-8-17(13-24)10-18(9-16)14-24)26-23(29)21-6-7-28(27-21)15-30-20-5-3-4-19(25)11-20/h3-7,11,16-18,22H,2,8-10,12-15H2,1H3,(H,26,29)
InChIKeyUSJZYSDNWLLYNS-UHFFFAOYSA-N
XLogP5.30
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.98
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1-adamantyl)propyl]-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19584601
N-[1-(1-adamantyl)propyl]-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 19272832
2-[3-[1-(1-adamantyl)propylcarbamoyl]pyrazol-1-yl]acetic acid
CID 19500151
N-[1-(1-adamantyl)propyl]-4-[(3-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444002
1-[(3-chlorophenoxy)methyl]-N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]pyrazole-3-carboxamide
CID 98273354
1-[(3-chlorophenoxy)methyl]-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)pyrazole-3-carboxamide
CID 110280468
1-[(3-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide
CID 19276484
1-[(3-chlorophenoxy)methyl]-N-(3-methoxypropyl)pyrazole-3-carboxamide
CID 19276667
1-[(3-chlorophenoxy)methyl]-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]pyrazole-3-carboxamide
CID 110278445
1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxylate
CID 7017314
N-(1-adamantyl)-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19581490
N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 91948555

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)propyl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)propyl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide (CID 19276504) is N-[1-(1-adamantyl)propyl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)propyl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)propyl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide is CCC(NC(=O)c1ccn(COc2cccc(Cl)c2)n1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)propyl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is USJZYSDNWLLYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O2/c1-2-22(24-12-16-8-17(13-24)10-18(9-16)14-24)26-23(29)21-6-7-28(27-21)15-30-20-5-3-4-19(25)11-20/h3-7,11,16-18,22H,2,8-10,12-15H2,1H3,(H,26,29).
What are the key properties of N-[1-(1-adamantyl)propyl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide?
N-[1-(1-adamantyl)propyl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 427.98 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)propyl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19276504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).