N-(1-adamantyl)-1-(phenoxymethyl)pyrazole-3-carboxamide

C21H25N3O2 — CID 19581490

IUPACN-(1-adamantyl)-1-(phenoxymethyl)pyrazole-3-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1ccn(COc2ccccc2)n1
InChIInChI=1S/C21H25N3O2/c25-20(22-21-11-15-8-16(12-21)10-17(9-15)13-21)19-6-7-24(23-19)14-26-18-4-2-1-3-5-18/h1-7,15-17H,8-14H2,(H,22,25)
InChIKeyPEOOVHIWXJLHSK-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.62
Rot. Bonds5

About N-(1-adamantyl)-1-(phenoxymethyl)pyrazole-3-carboxamide

N-(1-adamantyl)-1-(phenoxymethyl)pyrazole-3-carboxamide (PubChem CID 19581490) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-(1-adamantyl)-1-(phenoxymethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-1-(phenoxymethyl)pyrazole-3-carboxamide
PubChem CID19581490
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC NameN-(1-adamantyl)-1-(phenoxymethyl)pyrazole-3-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1ccn(COc2ccccc2)n1
InChIInChI=1S/C21H25N3O2/c25-20(22-21-11-15-8-16(12-21)10-17(9-15)13-21)19-6-7-24(23-19)14-26-18-4-2-1-3-5-18/h1-7,15-17H,8-14H2,(H,22,25)
InChIKeyPEOOVHIWXJLHSK-UHFFFAOYSA-N
XLogP3.62
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-adamantyl)-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19584803
N-(1-adamantyl)-N-methyl-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19278645
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 4862898
N-(1-adamantyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19275538
N-(1-adamantyl)-1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19277654
N-(1-adamantyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide
CID 19268926
N-(1-methylpiperidin-4-yl)-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271179
N-cyclopropyl-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273362
(3,5-dimethylpiperidin-1-yl)-[1-(phenoxymethyl)pyrazol-3-yl]methanone
CID 45147693
N-[1-(1-adamantyl)propyl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19276504
1-(phenoxymethyl)-N-(1-phenylpropyl)pyrazole-3-carboxamide
CID 19271107
1-(phenoxymethyl)-N-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 19581546

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-1-(phenoxymethyl)pyrazole-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-1-(phenoxymethyl)pyrazole-3-carboxamide (CID 19581490) is N-(1-adamantyl)-1-(phenoxymethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-1-(phenoxymethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-1-(phenoxymethyl)pyrazole-3-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1ccn(COc2ccccc2)n1.
What is the InChIKey of N-(1-adamantyl)-1-(phenoxymethyl)pyrazole-3-carboxamide?
The InChIKey is PEOOVHIWXJLHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c25-20(22-21-11-15-8-16(12-21)10-17(9-15)13-21)19-6-7-24(23-19)14-26-18-4-2-1-3-5-18/h1-7,15-17H,8-14H2,(H,22,25).
What are the key properties of N-(1-adamantyl)-1-(phenoxymethyl)pyrazole-3-carboxamide?
N-(1-adamantyl)-1-(phenoxymethyl)pyrazole-3-carboxamide has a molecular weight of 351.45 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-1-(phenoxymethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19581490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).