4-N-(4-chloro-3-fluorophenyl)-2-methyl-1-N-(3-pyrazol-1-ylpropyl)benzene-1,4-diamine

C19H20ClFN4 — CID 156564313

IUPAC4-N-(4-chloro-3-fluorophenyl)-2-methyl-1-N-(3-pyrazol-1-ylpropyl)benzene-1,4-diamine
SMILESCc1cc(Nc2ccc(Cl)c(F)c2)ccc1NCCCn1cccn1
InChIInChI=1S/C19H20ClFN4/c1-14-12-15(24-16-4-6-17(20)18(21)13-16)5-7-19(14)22-8-2-10-25-11-3-9-23-25/h3-7,9,11-13,22,24H,2,8,10H2,1H3
InChIKeyXGPDUSKJRKBALO-UHFFFAOYSA-N
MW358.85 g/mol
LogP5.23
Rot. Bonds7

About 4-N-(4-chloro-3-fluorophenyl)-2-methyl-1-N-(3-pyrazol-1-ylpropyl)benzene-1,4-diamine

4-N-(4-chloro-3-fluorophenyl)-2-methyl-1-N-(3-pyrazol-1-ylpropyl)benzene-1,4-diamine (PubChem CID 156564313) has the molecular formula C19H20ClFN4 and a molecular weight of 358.85 g/mol. Its IUPAC name is 4-N-(4-chloro-3-fluorophenyl)-2-methyl-1-N-(3-pyrazol-1-ylpropyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(4-chloro-3-fluorophenyl)-2-methyl-1-N-(3-pyrazol-1-ylpropyl)benzene-1,4-diamine
PubChem CID156564313
Molecular FormulaC19H20ClFN4
Molecular Weight358.85 g/mol
Exact Mass358.14
IUPAC Name4-N-(4-chloro-3-fluorophenyl)-2-methyl-1-N-(3-pyrazol-1-ylpropyl)benzene-1,4-diamine
SMILESCc1cc(Nc2ccc(Cl)c(F)c2)ccc1NCCCn1cccn1
InChIInChI=1S/C19H20ClFN4/c1-14-12-15(24-16-4-6-17(20)18(21)13-16)5-7-19(14)22-8-2-10-25-11-3-9-23-25/h3-7,9,11-13,22,24H,2,8,10H2,1H3
InChIKeyXGPDUSKJRKBALO-UHFFFAOYSA-N
XLogP5.23
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.85
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chloro-3-fluorophenyl)-2-methyl-1-N-(3-pyrazol-1-ylpropyl)benzene-1,4-diamine?
The IUPAC name of 4-N-(4-chloro-3-fluorophenyl)-2-methyl-1-N-(3-pyrazol-1-ylpropyl)benzene-1,4-diamine (CID 156564313) is 4-N-(4-chloro-3-fluorophenyl)-2-methyl-1-N-(3-pyrazol-1-ylpropyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(4-chloro-3-fluorophenyl)-2-methyl-1-N-(3-pyrazol-1-ylpropyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-(4-chloro-3-fluorophenyl)-2-methyl-1-N-(3-pyrazol-1-ylpropyl)benzene-1,4-diamine is Cc1cc(Nc2ccc(Cl)c(F)c2)ccc1NCCCn1cccn1.
What is the InChIKey of 4-N-(4-chloro-3-fluorophenyl)-2-methyl-1-N-(3-pyrazol-1-ylpropyl)benzene-1,4-diamine?
The InChIKey is XGPDUSKJRKBALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4/c1-14-12-15(24-16-4-6-17(20)18(21)13-16)5-7-19(14)22-8-2-10-25-11-3-9-23-25/h3-7,9,11-13,22,24H,2,8,10H2,1H3.
What are the key properties of 4-N-(4-chloro-3-fluorophenyl)-2-methyl-1-N-(3-pyrazol-1-ylpropyl)benzene-1,4-diamine?
4-N-(4-chloro-3-fluorophenyl)-2-methyl-1-N-(3-pyrazol-1-ylpropyl)benzene-1,4-diamine has a molecular weight of 358.85 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chloro-3-fluorophenyl)-2-methyl-1-N-(3-pyrazol-1-ylpropyl)benzene-1,4-diamine is sourced from PubChem (CID 156564313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).