N-[[5-(4-chloro-3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine

C15H19ClFN3 — CID 157073504

IUPACN-[[5-(4-chloro-3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
SMILESCCCCN(C)Cc1cn[nH]c1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H19ClFN3/c1-3-4-7-20(2)10-12-9-18-19-15(12)11-5-6-13(16)14(17)8-11/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,18,19)
InChIKeyKGLKAVVRJDOODR-UHFFFAOYSA-N
MW295.79 g/mol
LogP4.10
Rot. Bonds6

About N-[[5-(4-chloro-3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine

N-[[5-(4-chloro-3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine (PubChem CID 157073504) has the molecular formula C15H19ClFN3 and a molecular weight of 295.79 g/mol. Its IUPAC name is N-[[5-(4-chloro-3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-[[5-(4-chloro-3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
PubChem CID157073504
Molecular FormulaC15H19ClFN3
Molecular Weight295.79 g/mol
Exact Mass295.13
IUPAC NameN-[[5-(4-chloro-3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
SMILESCCCCN(C)Cc1cn[nH]c1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H19ClFN3/c1-3-4-7-20(2)10-12-9-18-19-15(12)11-5-6-13(16)14(17)8-11/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,18,19)
InChIKeyKGLKAVVRJDOODR-UHFFFAOYSA-N
XLogP4.10
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chloro-3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
The IUPAC name of N-[[5-(4-chloro-3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine (CID 157073504) is N-[[5-(4-chloro-3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine.
What is the SMILES notation for N-[[5-(4-chloro-3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
The canonical SMILES for N-[[5-(4-chloro-3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine is CCCCN(C)Cc1cn[nH]c1-c1ccc(Cl)c(F)c1.
What is the InChIKey of N-[[5-(4-chloro-3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
The InChIKey is KGLKAVVRJDOODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3/c1-3-4-7-20(2)10-12-9-18-19-15(12)11-5-6-13(16)14(17)8-11/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,18,19).
What are the key properties of N-[[5-(4-chloro-3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
N-[[5-(4-chloro-3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine has a molecular weight of 295.79 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chloro-3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine is sourced from PubChem (CID 157073504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).