N-hexyl-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide

C20H29N3O2 — CID 19275835

IUPACN-hexyl-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide
SMILESCCCCCCNC(=O)c1ccn(COc2ccc(C(C)C)cc2)n1
InChIInChI=1S/C20H29N3O2/c1-4-5-6-7-13-21-20(24)19-12-14-23(22-19)15-25-18-10-8-17(9-11-18)16(2)3/h8-12,14,16H,4-7,13,15H2,1-3H3,(H,21,24)
InChIKeyGVCSFHJIWNEKKU-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.35
Rot. Bonds10

About N-hexyl-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide

N-hexyl-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19275835) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is N-hexyl-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-hexyl-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19275835
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC NameN-hexyl-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide
SMILESCCCCCCNC(=O)c1ccn(COc2ccc(C(C)C)cc2)n1
InChIInChI=1S/C20H29N3O2/c1-4-5-6-7-13-21-20(24)19-12-14-23(22-19)15-25-18-10-8-17(9-11-18)16(2)3/h8-12,14,16H,4-7,13,15H2,1-3H3,(H,21,24)
InChIKeyGVCSFHJIWNEKKU-UHFFFAOYSA-N
XLogP4.35
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(4-propan-2-ylphenoxy)methyl]-N-propylpyrazole-3-carboxamide
CID 19275922
N-(3-methoxypropyl)-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide
CID 19276079
1-[(4-fluorophenoxy)methyl]-N-hexylpyrazole-3-carboxamide
CID 19269231
1-[(2-chlorophenoxy)methyl]-N-octadecylpyrazole-3-carboxamide
CID 19265104
N-(3,4-dichlorophenyl)-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide
CID 19275845
1-[(4-propan-2-ylphenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide
CID 19275815
ethyl (E)-3-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate
CID 19276032
N-(3-ethoxypropyl)-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19269479
dimethyl 5-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate
CID 19275813
N-[2-(diethylamino)ethyl]-1-[(4-methoxyphenoxy)methyl]pyrazole-3-carboxamide
CID 19273294
1-[(4-bromophenoxy)methyl]-N-ethylpyrazole-3-carboxamide
CID 19272514
1-[(4-tert-butylphenoxy)methyl]-N-(3-ethoxypropyl)pyrazole-3-carboxamide
CID 19273902

Frequently Asked Questions

What is the IUPAC name of N-hexyl-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-hexyl-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide (CID 19275835) is N-hexyl-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-hexyl-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-hexyl-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide is CCCCCCNC(=O)c1ccn(COc2ccc(C(C)C)cc2)n1.
What is the InChIKey of N-hexyl-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is GVCSFHJIWNEKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-4-5-6-7-13-21-20(24)19-12-14-23(22-19)15-25-18-10-8-17(9-11-18)16(2)3/h8-12,14,16H,4-7,13,15H2,1-3H3,(H,21,24).
What are the key properties of N-hexyl-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide?
N-hexyl-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 343.47 g/mol, XLogP of 4.35, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19275835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).