N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]propan-1-amine

C19H28FN5 — CID 42876329

IUPACN-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C)CC1
InChIInChI=1S/C19H28FN5/c1-4-8-21-14-18-15(2)22-25(17-7-5-6-16(20)13-17)19(18)24-11-9-23(3)10-12-24/h5-7,13,21H,4,8-12,14H2,1-3H3
InChIKeyACBYJWNFNCQJQR-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.57
Rot. Bonds6

About N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]propan-1-amine

N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]propan-1-amine (PubChem CID 42876329) has the molecular formula C19H28FN5 and a molecular weight of 345.47 g/mol. Its IUPAC name is N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]propan-1-amine
PubChem CID42876329
Molecular FormulaC19H28FN5
Molecular Weight345.47 g/mol
Exact Mass345.23
IUPAC NameN-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C)CC1
InChIInChI=1S/C19H28FN5/c1-4-8-21-14-18-15(2)22-25(17-7-5-6-16(20)13-17)19(18)24-11-9-23(3)10-12-24/h5-7,13,21H,4,8-12,14H2,1-3H3
InChIKeyACBYJWNFNCQJQR-UHFFFAOYSA-N
XLogP2.57
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]propan-1-amine (CID 42876329) is N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]propan-1-amine is CCCNCc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C)CC1.
What is the InChIKey of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is ACBYJWNFNCQJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN5/c1-4-8-21-14-18-15(2)22-25(17-7-5-6-16(20)13-17)19(18)24-11-9-23(3)10-12-24/h5-7,13,21H,4,8-12,14H2,1-3H3.
What are the key properties of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]propan-1-amine?
N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 345.47 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 42876329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).