N-(1-adamantyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide

C22H26ClN3O2 — CID 19275538

IUPACN-(1-adamantyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide
SMILESCc1ccc(Cl)c(OCn2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)n2)c1
InChIInChI=1S/C22H26ClN3O2/c1-14-2-3-18(23)20(6-14)28-13-26-5-4-19(25-26)21(27)24-22-10-15-7-16(11-22)9-17(8-15)12-22/h2-6,15-17H,7-13H2,1H3,(H,24,27)
InChIKeyARCQTOQXVFHOKW-UHFFFAOYSA-N
MW399.92 g/mol
LogP4.58
Rot. Bonds5

About N-(1-adamantyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide

N-(1-adamantyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19275538) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is N-(1-adamantyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19275538
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC NameN-(1-adamantyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide
SMILESCc1ccc(Cl)c(OCn2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)n2)c1
InChIInChI=1S/C22H26ClN3O2/c1-14-2-3-18(23)20(6-14)28-13-26-5-4-19(25-26)21(27)24-22-10-15-7-16(11-22)9-17(8-15)12-22/h2-6,15-17H,7-13H2,1H3,(H,24,27)
InChIKeyARCQTOQXVFHOKW-UHFFFAOYSA-N
XLogP4.58
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-adamantylmethyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19275670
N-(1-adamantyl)-1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19277654
N-(1-adamantyl)-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19584803
N-(1-adamantyl)-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19581490
1-[(2-chloro-5-methylphenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazole-3-carboxamide
CID 4776755
1-[(2-chloro-5-methylphenoxy)methyl]-N-prop-2-enylpyrazole-3-carboxamide
CID 19275546
N-(5-chloro-2-hydroxyphenyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19275548
N-[1-(1-adamantyl)propyl]-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 19272832
1-[(2-chloro-5-methylphenoxy)methyl]-N-(3-propan-2-yloxypropyl)pyrazole-3-carboxamide
CID 19275783
1-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19275709
N-(1-adamantyl)-1-[(2,4-dichlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19278579
ethyl 4-[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 19472906

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide (CID 19275538) is N-(1-adamantyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide is Cc1ccc(Cl)c(OCn2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)n2)c1.
What is the InChIKey of N-(1-adamantyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is ARCQTOQXVFHOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-14-2-3-18(23)20(6-14)28-13-26-5-4-19(25-26)21(27)24-22-10-15-7-16(11-22)9-17(8-15)12-22/h2-6,15-17H,7-13H2,1H3,(H,24,27).
What are the key properties of N-(1-adamantyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide?
N-(1-adamantyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 399.92 g/mol, XLogP of 4.58, 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-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19275538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).