1-[(3-chloro-4-fluorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide

C17H17ClFN5O2 — CID 19268893

IUPAC1-[(3-chloro-4-fluorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide
SMILESO=C(NCCCn1cccn1)c1ccn(COc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C17H17ClFN5O2/c18-14-11-13(3-4-15(14)19)26-12-24-10-5-16(22-24)17(25)20-6-1-8-23-9-2-7-21-23/h2-5,7,9-11H,1,6,8,12H2,(H,20,25)
InChIKeyLBNIJQJQELUNQY-UHFFFAOYSA-N
MW377.81 g/mol
LogP2.73
Rot. Bonds8

About 1-[(3-chloro-4-fluorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide

1-[(3-chloro-4-fluorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide (PubChem CID 19268893) has the molecular formula C17H17ClFN5O2 and a molecular weight of 377.81 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide
PubChem CID19268893
Molecular FormulaC17H17ClFN5O2
Molecular Weight377.81 g/mol
Exact Mass377.11
IUPAC Name1-[(3-chloro-4-fluorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide
SMILESO=C(NCCCn1cccn1)c1ccn(COc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C17H17ClFN5O2/c18-14-11-13(3-4-15(14)19)26-12-24-10-5-16(22-24)17(25)20-6-1-8-23-9-2-7-21-23/h2-5,7,9-11H,1,6,8,12H2,(H,20,25)
InChIKeyLBNIJQJQELUNQY-UHFFFAOYSA-N
XLogP2.73
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.81
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,4-dichlorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide
CID 19270392
1-[(2-bromo-4-chlorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide
CID 19274625
1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(pyrazol-1-ylmethyl)phenyl]pyrazole-3-carboxamide
CID 19268745
1-[(3-chloro-4-fluorophenoxy)methyl]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19268702
1-[(3-chloro-4-fluorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide
CID 19268693
1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid
CID 7017307
1-[(3-chloro-4-fluorophenoxy)methyl]-N-pyridin-3-ylpyrazole-3-carboxamide
CID 4774955
1-[(3-chlorophenoxy)methyl]-N-[3-(5-methylpyrazol-1-yl)propyl]pyrazole-3-carboxamide
CID 19276597
1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19268794
1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-(2-ethylpyrazol-3-yl)ethyl]pyrazole-3-carboxamide
CID 19268854
1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19268791
1-[(3-chloro-4-fluorophenoxy)methyl]-N-(1-methylbenzimidazol-2-yl)pyrazole-3-carboxamide
CID 19272608

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(3-chloro-4-fluorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide (CID 19268893) is 1-[(3-chloro-4-fluorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(3-chloro-4-fluorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide is O=C(NCCCn1cccn1)c1ccn(COc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide?
The InChIKey is LBNIJQJQELUNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN5O2/c18-14-11-13(3-4-15(14)19)26-12-24-10-5-16(22-24)17(25)20-6-1-8-23-9-2-7-21-23/h2-5,7,9-11H,1,6,8,12H2,(H,20,25).
What are the key properties of 1-[(3-chloro-4-fluorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide?
1-[(3-chloro-4-fluorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide has a molecular weight of 377.81 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19268893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).