1-N-[[5-(3,5-difluorophenyl)-1H-pyrazol-4-yl]methyl]-4-N,4-N-diethylbenzene-1,4-diamine

C20H22F2N4 — CID 155543075

IUPAC1-N-[[5-(3,5-difluorophenyl)-1H-pyrazol-4-yl]methyl]-4-N,4-N-diethylbenzene-1,4-diamine
SMILESCCN(CC)c1ccc(NCc2cn[nH]c2-c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C20H22F2N4/c1-3-26(4-2)19-7-5-18(6-8-19)23-12-15-13-24-25-20(15)14-9-16(21)11-17(22)10-14/h5-11,13,23H,3-4,12H2,1-2H3,(H,24,25)
InChIKeySYBSZYJUSXXLTH-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.81
Rot. Bonds7

About 1-N-[[5-(3,5-difluorophenyl)-1H-pyrazol-4-yl]methyl]-4-N,4-N-diethylbenzene-1,4-diamine

1-N-[[5-(3,5-difluorophenyl)-1H-pyrazol-4-yl]methyl]-4-N,4-N-diethylbenzene-1,4-diamine (PubChem CID 155543075) has the molecular formula C20H22F2N4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 1-N-[[5-(3,5-difluorophenyl)-1H-pyrazol-4-yl]methyl]-4-N,4-N-diethylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[[5-(3,5-difluorophenyl)-1H-pyrazol-4-yl]methyl]-4-N,4-N-diethylbenzene-1,4-diamine
PubChem CID155543075
Molecular FormulaC20H22F2N4
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC Name1-N-[[5-(3,5-difluorophenyl)-1H-pyrazol-4-yl]methyl]-4-N,4-N-diethylbenzene-1,4-diamine
SMILESCCN(CC)c1ccc(NCc2cn[nH]c2-c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C20H22F2N4/c1-3-26(4-2)19-7-5-18(6-8-19)23-12-15-13-24-25-20(15)14-9-16(21)11-17(22)10-14/h5-11,13,23H,3-4,12H2,1-2H3,(H,24,25)
InChIKeySYBSZYJUSXXLTH-UHFFFAOYSA-N
XLogP4.81
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[[5-(3,5-difluorophenyl)-1H-pyrazol-4-yl]methyl]-4-N,4-N-diethylbenzene-1,4-diamine?
The IUPAC name of 1-N-[[5-(3,5-difluorophenyl)-1H-pyrazol-4-yl]methyl]-4-N,4-N-diethylbenzene-1,4-diamine (CID 155543075) is 1-N-[[5-(3,5-difluorophenyl)-1H-pyrazol-4-yl]methyl]-4-N,4-N-diethylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[[5-(3,5-difluorophenyl)-1H-pyrazol-4-yl]methyl]-4-N,4-N-diethylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[[5-(3,5-difluorophenyl)-1H-pyrazol-4-yl]methyl]-4-N,4-N-diethylbenzene-1,4-diamine is CCN(CC)c1ccc(NCc2cn[nH]c2-c2cc(F)cc(F)c2)cc1.
What is the InChIKey of 1-N-[[5-(3,5-difluorophenyl)-1H-pyrazol-4-yl]methyl]-4-N,4-N-diethylbenzene-1,4-diamine?
The InChIKey is SYBSZYJUSXXLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4/c1-3-26(4-2)19-7-5-18(6-8-19)23-12-15-13-24-25-20(15)14-9-16(21)11-17(22)10-14/h5-11,13,23H,3-4,12H2,1-2H3,(H,24,25).
What are the key properties of 1-N-[[5-(3,5-difluorophenyl)-1H-pyrazol-4-yl]methyl]-4-N,4-N-diethylbenzene-1,4-diamine?
1-N-[[5-(3,5-difluorophenyl)-1H-pyrazol-4-yl]methyl]-4-N,4-N-diethylbenzene-1,4-diamine has a molecular weight of 356.42 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[[5-(3,5-difluorophenyl)-1H-pyrazol-4-yl]methyl]-4-N,4-N-diethylbenzene-1,4-diamine is sourced from PubChem (CID 155543075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).