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

C23H28ClN3O2 — CID 19275670

IUPACN-(1-adamantylmethyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide
SMILESCc1ccc(Cl)c(OCn2ccc(C(=O)NCC34CC5CC(CC(C5)C3)C4)n2)c1
InChIInChI=1S/C23H28ClN3O2/c1-15-2-3-19(24)21(6-15)29-14-27-5-4-20(26-27)22(28)25-13-23-10-16-7-17(11-23)9-18(8-16)12-23/h2-6,16-18H,7-14H2,1H3,(H,25,28)
InChIKeyWFECZTIMUIBZAH-UHFFFAOYSA-N
MW413.95 g/mol
LogP4.83
Rot. Bonds6

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

N-(1-adamantylmethyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19275670) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19275670
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC NameN-(1-adamantylmethyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide
SMILESCc1ccc(Cl)c(OCn2ccc(C(=O)NCC34CC5CC(CC(C5)C3)C4)n2)c1
InChIInChI=1S/C23H28ClN3O2/c1-15-2-3-19(24)21(6-15)29-14-27-5-4-20(26-27)22(28)25-13-23-10-16-7-17(11-23)9-18(8-16)12-23/h2-6,16-18H,7-14H2,1H3,(H,25,28)
InChIKeyWFECZTIMUIBZAH-UHFFFAOYSA-N
XLogP4.83
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-adamantyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19275538
1-[(2-chloro-5-methylphenoxy)methyl]-N-prop-2-enylpyrazole-3-carboxamide
CID 19275546
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-(3-propan-2-yloxypropyl)pyrazole-3-carboxamide
CID 19275783
N-(1-adamantyl)-1-[(2,4-dichlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19278579
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19275677
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
N-(cyclopropylmethyl)-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 95756234
N-(1-adamantyl)-1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19277654
1-[(2-chloro-5-methylphenoxy)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19275792
1-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19275709

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide (CID 19275670) is N-(1-adamantylmethyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide is Cc1ccc(Cl)c(OCn2ccc(C(=O)NCC34CC5CC(CC(C5)C3)C4)n2)c1.
What is the InChIKey of N-(1-adamantylmethyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is WFECZTIMUIBZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O2/c1-15-2-3-19(24)21(6-15)29-14-27-5-4-20(26-27)22(28)25-13-23-10-16-7-17(11-23)9-18(8-16)12-23/h2-6,16-18H,7-14H2,1H3,(H,25,28).
What are the key properties of N-(1-adamantylmethyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide?
N-(1-adamantylmethyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 413.95 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19275670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).