1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine;hydrochloride

C18H27ClFN5 — CID 56799123

IUPAC1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine;hydrochloride
SMILESCc1[nH]ncc1CNC(C)c1ccc(N2CCN(C)CC2)c(F)c1.Cl
InChIInChI=1S/C18H26FN5.ClH/c1-13(20-11-16-12-21-22-14(16)2)15-4-5-18(17(19)10-15)24-8-6-23(3)7-9-24;/h4-5,10,12-13,20H,6-9,11H2,1-3H3,(H,21,22);1H
InChIKeyNDRNZAOTEAAQGC-UHFFFAOYSA-N
MW367.90 g/mol
LogP2.88
Rot. Bonds5

About 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine;hydrochloride

1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine;hydrochloride (PubChem CID 56799123) has the molecular formula C18H27ClFN5 and a molecular weight of 367.90 g/mol. Its IUPAC name is 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine;hydrochloride
PubChem CID56799123
Molecular FormulaC18H27ClFN5
Molecular Weight367.90 g/mol
Exact Mass367.19
IUPAC Name1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine;hydrochloride
SMILESCc1[nH]ncc1CNC(C)c1ccc(N2CCN(C)CC2)c(F)c1.Cl
InChIInChI=1S/C18H26FN5.ClH/c1-13(20-11-16-12-21-22-14(16)2)15-4-5-18(17(19)10-15)24-8-6-23(3)7-9-24;/h4-5,10,12-13,20H,6-9,11H2,1-3H3,(H,21,22);1H
InChIKeyNDRNZAOTEAAQGC-UHFFFAOYSA-N
XLogP2.88
TPSA47.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.90
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methylfuran-2-yl)methyl]ethanamine
CID 47628205
N-ethyl-1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanamine
CID 43284437
(1R)-1-(3-fluorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 81369930
1-(4-chlorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 43663590
1-(4-methylphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 54893050
N-[(3-ethoxyphenyl)methyl]-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine
CID 60584518
1-(3-fluoro-4-methylphenyl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]ethanamine
CID 71969184
6-[(1R)-1-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 95137572
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 43723810
1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 43505896
(1S)-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 78939132
N-[(1R)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethyl]propan-1-amine
CID 29080194

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine;hydrochloride?
The IUPAC name of 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine;hydrochloride (CID 56799123) is 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine;hydrochloride.
What is the SMILES notation for 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine;hydrochloride?
The canonical SMILES for 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine;hydrochloride is Cc1[nH]ncc1CNC(C)c1ccc(N2CCN(C)CC2)c(F)c1.Cl.
What is the InChIKey of 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine;hydrochloride?
The InChIKey is NDRNZAOTEAAQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN5.ClH/c1-13(20-11-16-12-21-22-14(16)2)15-4-5-18(17(19)10-15)24-8-6-23(3)7-9-24;/h4-5,10,12-13,20H,6-9,11H2,1-3H3,(H,21,22);1H.
What are the key properties of 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine;hydrochloride?
1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine;hydrochloride has a molecular weight of 367.90 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine;hydrochloride is sourced from PubChem (CID 56799123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).