1-[(2-chlorophenoxy)methyl]-N-octadecylpyrazole-3-carboxamide

C29H46ClN3O2 — CID 19265104

IUPAC1-[(2-chlorophenoxy)methyl]-N-octadecylpyrazole-3-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1ccn(COc2ccccc2Cl)n1
InChIInChI=1S/C29H46ClN3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-31-29(34)27-22-24-33(32-27)25-35-28-21-18-17-20-26(28)30/h17-18,20-22,24H,2-16,19,23,25H2,1H3,(H,31,34)
InChIKeyGOXBFAGFKXAKMI-UHFFFAOYSA-N
MW504.16 g/mol
LogP8.56
Rot. Bonds21

About 1-[(2-chlorophenoxy)methyl]-N-octadecylpyrazole-3-carboxamide

1-[(2-chlorophenoxy)methyl]-N-octadecylpyrazole-3-carboxamide (PubChem CID 19265104) has the molecular formula C29H46ClN3O2 and a molecular weight of 504.16 g/mol. Its IUPAC name is 1-[(2-chlorophenoxy)methyl]-N-octadecylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenoxy)methyl]-N-octadecylpyrazole-3-carboxamide
PubChem CID19265104
Molecular FormulaC29H46ClN3O2
Molecular Weight504.16 g/mol
Exact Mass503.33
IUPAC Name1-[(2-chlorophenoxy)methyl]-N-octadecylpyrazole-3-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1ccn(COc2ccccc2Cl)n1
InChIInChI=1S/C29H46ClN3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-31-29(34)27-22-24-33(32-27)25-35-28-21-18-17-20-26(28)30/h17-18,20-22,24H,2-16,19,23,25H2,1H3,(H,31,34)
InChIKeyGOXBFAGFKXAKMI-UHFFFAOYSA-N
XLogP8.56
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.16
LogP ≤ 58.56
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

N-hexyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 17023112
1-[(4-fluorophenoxy)methyl]-N-hexylpyrazole-3-carboxamide
CID 19269231
N-hexyl-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide
CID 19275835
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19296849
1-[(2-chlorophenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]pyrazole-3-carboxamide
CID 19294663
1-[(2-chlorophenoxy)methyl]-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrazole-3-carboxamide
CID 91947585
1-[(2-chlorophenoxy)methyl]-N-(2-fluorophenyl)pyrazole-3-carboxamide
CID 4774958
1-[(2-chlorophenoxy)methyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19265151
1-[(2-chlorophenoxy)methyl]-N-(2,5-dimethylphenyl)pyrazole-3-carboxamide
CID 19265181
1-[(2-chlorophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide
CID 19281816
1-[(2-chlorophenoxy)methyl]-N-(2,3-dimethylphenyl)pyrazole-3-carboxamide
CID 17022012
1-[(2,6-dichlorophenoxy)methyl]-N-(2-hydroxyethyl)pyrazole-3-carboxamide
CID 19269884

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenoxy)methyl]-N-octadecylpyrazole-3-carboxamide?
The IUPAC name of 1-[(2-chlorophenoxy)methyl]-N-octadecylpyrazole-3-carboxamide (CID 19265104) is 1-[(2-chlorophenoxy)methyl]-N-octadecylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenoxy)methyl]-N-octadecylpyrazole-3-carboxamide?
The canonical SMILES for 1-[(2-chlorophenoxy)methyl]-N-octadecylpyrazole-3-carboxamide is CCCCCCCCCCCCCCCCCCNC(=O)c1ccn(COc2ccccc2Cl)n1.
What is the InChIKey of 1-[(2-chlorophenoxy)methyl]-N-octadecylpyrazole-3-carboxamide?
The InChIKey is GOXBFAGFKXAKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46ClN3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-31-29(34)27-22-24-33(32-27)25-35-28-21-18-17-20-26(28)30/h17-18,20-22,24H,2-16,19,23,25H2,1H3,(H,31,34).
What are the key properties of 1-[(2-chlorophenoxy)methyl]-N-octadecylpyrazole-3-carboxamide?
1-[(2-chlorophenoxy)methyl]-N-octadecylpyrazole-3-carboxamide has a molecular weight of 504.16 g/mol, XLogP of 8.56, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenoxy)methyl]-N-octadecylpyrazole-3-carboxamide is sourced from PubChem (CID 19265104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).