1-[(2-chloro-5-methylphenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazole-3-carboxamide

C20H25ClN4O2 — CID 4776755

IUPAC1-[(2-chloro-5-methylphenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazole-3-carboxamide
SMILESCc1ccc(Cl)c(OCn2ccc(C(=O)NC3CC4CCC(C3)N4C)n2)c1
InChIInChI=1S/C20H25ClN4O2/c1-13-3-6-17(21)19(9-13)27-12-25-8-7-18(23-25)20(26)22-14-10-15-4-5-16(11-14)24(15)2/h3,6-9,14-16H,4-5,10-12H2,1-2H3,(H,22,26)
InChIKeyRMHLEOJHTDHADZ-UHFFFAOYSA-N
MW388.90 g/mol
LogP3.24
Rot. Bonds5

About 1-[(2-chloro-5-methylphenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazole-3-carboxamide

1-[(2-chloro-5-methylphenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazole-3-carboxamide (PubChem CID 4776755) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is 1-[(2-chloro-5-methylphenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-5-methylphenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazole-3-carboxamide
PubChem CID4776755
Molecular FormulaC20H25ClN4O2
Molecular Weight388.90 g/mol
Exact Mass388.17
IUPAC Name1-[(2-chloro-5-methylphenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazole-3-carboxamide
SMILESCc1ccc(Cl)c(OCn2ccc(C(=O)NC3CC4CCC(C3)N4C)n2)c1
InChIInChI=1S/C20H25ClN4O2/c1-13-3-6-17(21)19(9-13)27-12-25-8-7-18(23-25)20(26)22-14-10-15-4-5-16(11-14)24(15)2/h3,6-9,14-16H,4-5,10-12H2,1-2H3,(H,22,26)
InChIKeyRMHLEOJHTDHADZ-UHFFFAOYSA-N
XLogP3.24
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,4-dimethylphenoxy)methyl]-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]pyrazole-3-carboxamide
CID 98273401
1-[(3-chlorophenoxy)methyl]-N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]pyrazole-3-carboxamide
CID 98273354
N-(1-adamantyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19275538
N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273562
N-(1-adamantylmethyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19275670
1-[(2-chloro-5-methylphenoxy)methyl]-N-(3-propan-2-yloxypropyl)pyrazole-3-carboxamide
CID 19275783
1-[(2-chloro-5-methylphenoxy)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)pyrazole-3-carboxamide
CID 19275598
1-[(2-chloro-5-methylphenoxy)methyl]-N-prop-2-enylpyrazole-3-carboxamide
CID 19275546
1-[(4-chloro-3-methylphenoxy)methyl]-N-cyclopropylpyrazole-3-carboxamide
CID 19271346
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-(cyclopropylmethyl)-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 95756234

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-methylphenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(2-chloro-5-methylphenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazole-3-carboxamide (CID 4776755) is 1-[(2-chloro-5-methylphenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2-chloro-5-methylphenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(2-chloro-5-methylphenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazole-3-carboxamide is Cc1ccc(Cl)c(OCn2ccc(C(=O)NC3CC4CCC(C3)N4C)n2)c1.
What is the InChIKey of 1-[(2-chloro-5-methylphenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazole-3-carboxamide?
The InChIKey is RMHLEOJHTDHADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2/c1-13-3-6-17(21)19(9-13)27-12-25-8-7-18(23-25)20(26)22-14-10-15-4-5-16(11-14)24(15)2/h3,6-9,14-16H,4-5,10-12H2,1-2H3,(H,22,26).
What are the key properties of 1-[(2-chloro-5-methylphenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazole-3-carboxamide?
1-[(2-chloro-5-methylphenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazole-3-carboxamide has a molecular weight of 388.90 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-methylphenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 4776755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).