N-[1-(1-adamantyl)propyl]-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide

C26H35N3O2 — CID 19272832

IUPACN-[1-(1-adamantyl)propyl]-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
SMILESCCC(NC(=O)c1ccn(COc2cc(C)ccc2C)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H35N3O2/c1-4-24(26-13-19-10-20(14-26)12-21(11-19)15-26)27-25(30)22-7-8-29(28-22)16-31-23-9-17(2)5-6-18(23)3/h5-9,19-21,24H,4,10-16H2,1-3H3,(H,27,30)
InChIKeyGMMXZUGUMSKYAB-UHFFFAOYSA-N
MW421.59 g/mol
LogP5.26
Rot. Bonds7

About N-[1-(1-adamantyl)propyl]-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide

N-[1-(1-adamantyl)propyl]-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19272832) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is N-[1-(1-adamantyl)propyl]-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)propyl]-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19272832
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC NameN-[1-(1-adamantyl)propyl]-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
SMILESCCC(NC(=O)c1ccn(COc2cc(C)ccc2C)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H35N3O2/c1-4-24(26-13-19-10-20(14-26)12-21(11-19)15-26)27-25(30)22-7-8-29(28-22)16-31-23-9-17(2)5-6-18(23)3/h5-9,19-21,24H,4,10-16H2,1-3H3,(H,27,30)
InChIKeyGMMXZUGUMSKYAB-UHFFFAOYSA-N
XLogP5.26
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 55.26
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-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19276504
1-[(2,5-dimethylphenoxy)methyl]-N-[1-(4-methylphenyl)propyl]pyrazole-3-carboxamide
CID 19272828
2-[3-[1-(1-adamantyl)propylcarbamoyl]pyrazol-1-yl]acetic acid
CID 19500151
N-(cyclopropylmethyl)-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 95756234
N-(1-adamantyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19275538
N-(1-adamantylmethyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19275670
1-[(2,5-dimethylphenoxy)methyl]-N-(2,6-dimethylphenyl)pyrazole-3-carboxamide
CID 19272772
N-(1-adamantyl)-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19584803
1-[(2,5-dimethylphenoxy)methyl]-N-(3-ethoxypropyl)pyrazole-3-carboxamide
CID 19272997
N-(5-chloro-2-pyridinyl)-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 4776497
1-[(2,5-dimethylphenoxy)methyl]-N-(2-methoxy-5-methylphenyl)pyrazole-3-carboxamide
CID 19582689

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)propyl]-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)propyl]-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide (CID 19272832) is N-[1-(1-adamantyl)propyl]-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)propyl]-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)propyl]-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide is CCC(NC(=O)c1ccn(COc2cc(C)ccc2C)n1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)propyl]-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is GMMXZUGUMSKYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-4-24(26-13-19-10-20(14-26)12-21(11-19)15-26)27-25(30)22-7-8-29(28-22)16-31-23-9-17(2)5-6-18(23)3/h5-9,19-21,24H,4,10-16H2,1-3H3,(H,27,30).
What are the key properties of N-[1-(1-adamantyl)propyl]-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide?
N-[1-(1-adamantyl)propyl]-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 421.59 g/mol, XLogP of 5.26, 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-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19272832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).