N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-phenoxybutanamide

C20H20ClN3O2 — CID 86968573

IUPACN-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-phenoxybutanamide
SMILESO=C(CCCOc1ccccc1)NCc1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H20ClN3O2/c21-17-8-10-18(11-9-17)24-15-16(14-23-24)13-22-20(25)7-4-12-26-19-5-2-1-3-6-19/h1-3,5-6,8-11,14-15H,4,7,12-13H2,(H,22,25)
InChIKeyHWAHIFHPBFSKBT-UHFFFAOYSA-N
MW369.85 g/mol
LogP4.00
Rot. Bonds8

About N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-phenoxybutanamide

N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-phenoxybutanamide (PubChem CID 86968573) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-phenoxybutanamide
PubChem CID86968573
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC NameN-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-phenoxybutanamide
SMILESO=C(CCCOc1ccccc1)NCc1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H20ClN3O2/c21-17-8-10-18(11-9-17)24-15-16(14-23-24)13-22-20(25)7-4-12-26-19-5-2-1-3-6-19/h1-3,5-6,8-11,14-15H,4,7,12-13H2,(H,22,25)
InChIKeyHWAHIFHPBFSKBT-UHFFFAOYSA-N
XLogP4.00
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.00
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

5-chloro-N-[(1-phenylpyrazol-4-yl)methyl]pentanamide
CID 43347095
3-(2,5-dichlorophenoxy)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 47065544
4-(4-chlorophenyl)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-oxobutanamide
CID 86968466
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-phenoxybutanamide
CID 110285273
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 86968301
4-(4-acetylphenoxy)-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide
CID 134000599
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 86968568
N-[2-(4-chlorophenoxy)ethyl]-4-phenoxybutanamide
CID 94868069
2-(4-ethoxyphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 26078765
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-5-oxo-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide
CID 136902466
N-[(1-phenylpyrazol-4-yl)methyl]-4-thiophen-2-ylbutanamide
CID 134035986
2-(4-tert-butylphenoxy)-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 134036059

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-phenoxybutanamide?
The IUPAC name of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-phenoxybutanamide (CID 86968573) is N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-phenoxybutanamide.
What is the SMILES notation for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-phenoxybutanamide?
The canonical SMILES for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-phenoxybutanamide is O=C(CCCOc1ccccc1)NCc1cnn(-c2ccc(Cl)cc2)c1.
What is the InChIKey of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-phenoxybutanamide?
The InChIKey is HWAHIFHPBFSKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c21-17-8-10-18(11-9-17)24-15-16(14-23-24)13-22-20(25)7-4-12-26-19-5-2-1-3-6-19/h1-3,5-6,8-11,14-15H,4,7,12-13H2,(H,22,25).
What are the key properties of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-phenoxybutanamide?
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-phenoxybutanamide has a molecular weight of 369.85 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-phenoxybutanamide is sourced from PubChem (CID 86968573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).