N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-(4-fluorophenyl)-4-oxobutanamide

C18H22FN3O2 — CID 91761757

IUPACN-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-(4-fluorophenyl)-4-oxobutanamide
SMILESCc1n[nH]c(C)c1CCCNC(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C18H22FN3O2/c1-12-16(13(2)22-21-12)4-3-11-20-18(24)10-9-17(23)14-5-7-15(19)8-6-14/h5-8H,3-4,9-11H2,1-2H3,(H,20,24)(H,21,22)
InChIKeyCKVKKAUOWSLCGZ-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.88
Rot. Bonds8

About N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-(4-fluorophenyl)-4-oxobutanamide

N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-(4-fluorophenyl)-4-oxobutanamide (PubChem CID 91761757) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-(4-fluorophenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-(4-fluorophenyl)-4-oxobutanamide
PubChem CID91761757
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC NameN-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-(4-fluorophenyl)-4-oxobutanamide
SMILESCc1n[nH]c(C)c1CCCNC(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C18H22FN3O2/c1-12-16(13(2)22-21-12)4-3-11-20-18(24)10-9-17(23)14-5-7-15(19)8-6-14/h5-8H,3-4,9-11H2,1-2H3,(H,20,24)(H,21,22)
InChIKeyCKVKKAUOWSLCGZ-UHFFFAOYSA-N
XLogP2.88
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluorophenyl)-N-heptyl-4-oxobutanamide
CID 10402147
N-butyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
CID 110685526
4-(4-fluorophenyl)-N-(3-methoxypropyl)-4-oxobutanamide
CID 110297981
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(4-fluorophenyl)propanamide
CID 110731059
N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-pyridin-3-ylpropanamide
CID 91790137
N-(3-acetamidopropyl)-5-(4-fluorophenyl)-5-oxopentanamide
CID 110309532
4-(4-fluorophenyl)-N-(3-formamidopropyl)-4-oxobutanamide
CID 108795606
4-(4-fluorophenyl)-N-[2-(methylamino)ethyl]-4-oxobutanamide;hydrochloride
CID 119502777
N-[3-(4-fluorophenoxy)propyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 110307315
N-(3-butoxypropyl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 108795533
4-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]methyl]benzoic acid
CID 84613407
5-(4-fluorophenyl)-N-(3-methoxypropyl)-5-oxopentanamide
CID 110298068

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-(4-fluorophenyl)-4-oxobutanamide?
The IUPAC name of N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-(4-fluorophenyl)-4-oxobutanamide (CID 91761757) is N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-(4-fluorophenyl)-4-oxobutanamide.
What is the SMILES notation for N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-(4-fluorophenyl)-4-oxobutanamide?
The canonical SMILES for N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-(4-fluorophenyl)-4-oxobutanamide is Cc1n[nH]c(C)c1CCCNC(=O)CCC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-(4-fluorophenyl)-4-oxobutanamide?
The InChIKey is CKVKKAUOWSLCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-12-16(13(2)22-21-12)4-3-11-20-18(24)10-9-17(23)14-5-7-15(19)8-6-14/h5-8H,3-4,9-11H2,1-2H3,(H,20,24)(H,21,22).
What are the key properties of N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-(4-fluorophenyl)-4-oxobutanamide?
N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-(4-fluorophenyl)-4-oxobutanamide has a molecular weight of 331.39 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-(4-fluorophenyl)-4-oxobutanamide is sourced from PubChem (CID 91761757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).