N-(1-adamantyl)-1-[(2,4-dichlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide

C22H25Cl2N3O2 — CID 19278579

IUPACN-(1-adamantyl)-1-[(2,4-dichlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide
SMILESCN(C(=O)c1ccn(COc2ccc(Cl)cc2Cl)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H25Cl2N3O2/c1-26(22-10-14-6-15(11-22)8-16(7-14)12-22)21(28)19-4-5-27(25-19)13-29-20-3-2-17(23)9-18(20)24/h2-5,9,14-16H,6-8,10-13H2,1H3
InChIKeyJPPXJPHYENBJAE-UHFFFAOYSA-N
MW434.37 g/mol
LogP5.27
Rot. Bonds5

About N-(1-adamantyl)-1-[(2,4-dichlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide

N-(1-adamantyl)-1-[(2,4-dichlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide (PubChem CID 19278579) has the molecular formula C22H25Cl2N3O2 and a molecular weight of 434.37 g/mol. Its IUPAC name is N-(1-adamantyl)-1-[(2,4-dichlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-1-[(2,4-dichlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide
PubChem CID19278579
Molecular FormulaC22H25Cl2N3O2
Molecular Weight434.37 g/mol
Exact Mass433.13
IUPAC NameN-(1-adamantyl)-1-[(2,4-dichlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide
SMILESCN(C(=O)c1ccn(COc2ccc(Cl)cc2Cl)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H25Cl2N3O2/c1-26(22-10-14-6-15(11-22)8-16(7-14)12-22)21(28)19-4-5-27(25-19)13-29-20-3-2-17(23)9-18(20)24/h2-5,9,14-16H,6-8,10-13H2,1H3
InChIKeyJPPXJPHYENBJAE-UHFFFAOYSA-N
XLogP5.27
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.37
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-adamantyl)-N-methyl-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19278645
N-(2-adamantyl)-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19270205
1-[(2,4-dichlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19270375
N-(1-adamantyl)-1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19277654
methyl 1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylate
CID 7017513
N-(1-adamantylmethyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19275670
1-[(2,4-dichlorophenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278577
N-(5-chloro-2-methylphenyl)-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19270117
N-(1-adamantyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19275538
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-[(2,4-dichlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19278589
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19296859
1-[(2,4-dichlorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide
CID 19270392

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-1-[(2,4-dichlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-1-[(2,4-dichlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide (CID 19278579) is N-(1-adamantyl)-1-[(2,4-dichlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-1-[(2,4-dichlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-1-[(2,4-dichlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide is CN(C(=O)c1ccn(COc2ccc(Cl)cc2Cl)n1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-1-[(2,4-dichlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide?
The InChIKey is JPPXJPHYENBJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O2/c1-26(22-10-14-6-15(11-22)8-16(7-14)12-22)21(28)19-4-5-27(25-19)13-29-20-3-2-17(23)9-18(20)24/h2-5,9,14-16H,6-8,10-13H2,1H3.
What are the key properties of N-(1-adamantyl)-1-[(2,4-dichlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide?
N-(1-adamantyl)-1-[(2,4-dichlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide has a molecular weight of 434.37 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-1-[(2,4-dichlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 19278579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).