N-(3-chloro-4-fluorophenyl)-N'-(1-pyrazol-1-ylpropan-2-yl)butanediamide

C16H18ClFN4O2 — CID 50954993

IUPACN-(3-chloro-4-fluorophenyl)-N'-(1-pyrazol-1-ylpropan-2-yl)butanediamide
SMILESCC(Cn1cccn1)NC(=O)CCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H18ClFN4O2/c1-11(10-22-8-2-7-19-22)20-15(23)5-6-16(24)21-12-3-4-14(18)13(17)9-12/h2-4,7-9,11H,5-6,10H2,1H3,(H,20,23)(H,21,24)
InChIKeyJAJSIFKFNHPVHC-UHFFFAOYSA-N
MW352.80 g/mol
LogP2.60
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-N'-(1-pyrazol-1-ylpropan-2-yl)butanediamide

N-(3-chloro-4-fluorophenyl)-N'-(1-pyrazol-1-ylpropan-2-yl)butanediamide (PubChem CID 50954993) has the molecular formula C16H18ClFN4O2 and a molecular weight of 352.80 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-N'-(1-pyrazol-1-ylpropan-2-yl)butanediamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-N'-(1-pyrazol-1-ylpropan-2-yl)butanediamide
PubChem CID50954993
Molecular FormulaC16H18ClFN4O2
Molecular Weight352.80 g/mol
Exact Mass352.11
IUPAC NameN-(3-chloro-4-fluorophenyl)-N'-(1-pyrazol-1-ylpropan-2-yl)butanediamide
SMILESCC(Cn1cccn1)NC(=O)CCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H18ClFN4O2/c1-11(10-22-8-2-7-19-22)20-15(23)5-6-16(24)21-12-3-4-14(18)13(17)9-12/h2-4,7-9,11H,5-6,10H2,1H3,(H,20,23)(H,21,24)
InChIKeyJAJSIFKFNHPVHC-UHFFFAOYSA-N
XLogP2.60
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-N'-(1-pyrazol-1-ylpropan-2-yl)butanediamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-N'-(1-pyrazol-1-ylpropan-2-yl)butanediamide (CID 50954993) is N-(3-chloro-4-fluorophenyl)-N'-(1-pyrazol-1-ylpropan-2-yl)butanediamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-N'-(1-pyrazol-1-ylpropan-2-yl)butanediamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-N'-(1-pyrazol-1-ylpropan-2-yl)butanediamide is CC(Cn1cccn1)NC(=O)CCC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-N'-(1-pyrazol-1-ylpropan-2-yl)butanediamide?
The InChIKey is JAJSIFKFNHPVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4O2/c1-11(10-22-8-2-7-19-22)20-15(23)5-6-16(24)21-12-3-4-14(18)13(17)9-12/h2-4,7-9,11H,5-6,10H2,1H3,(H,20,23)(H,21,24).
What are the key properties of N-(3-chloro-4-fluorophenyl)-N'-(1-pyrazol-1-ylpropan-2-yl)butanediamide?
N-(3-chloro-4-fluorophenyl)-N'-(1-pyrazol-1-ylpropan-2-yl)butanediamide has a molecular weight of 352.80 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-N'-(1-pyrazol-1-ylpropan-2-yl)butanediamide is sourced from PubChem (CID 50954993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).