1,1-bis[3-(4-fluorophenyl)-1H-pyrazol-5-yl]ethane-1,2-diamine;dihydrochloride

C20H20Cl2F2N6 — CID 68667830

IUPAC1,1-bis[3-(4-fluorophenyl)-1H-pyrazol-5-yl]ethane-1,2-diamine;dihydrochloride
SMILESCl.Cl.NCC(N)(c1cc(-c2ccc(F)cc2)n[nH]1)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C20H18F2N6.2ClH/c21-14-5-1-12(2-6-14)16-9-18(27-25-16)20(24,11-23)19-10-17(26-28-19)13-3-7-15(22)8-4-13;;/h1-10H,11,23-24H2,(H,25,27)(H,26,28);2*1H
InChIKeySLDLOIAKWMTSAM-UHFFFAOYSA-N
MW453.32 g/mol
LogP3.75
Rot. Bonds5

About 1,1-bis[3-(4-fluorophenyl)-1H-pyrazol-5-yl]ethane-1,2-diamine;dihydrochloride

1,1-bis[3-(4-fluorophenyl)-1H-pyrazol-5-yl]ethane-1,2-diamine;dihydrochloride (PubChem CID 68667830) has the molecular formula C20H20Cl2F2N6 and a molecular weight of 453.32 g/mol. Its IUPAC name is 1,1-bis[3-(4-fluorophenyl)-1H-pyrazol-5-yl]ethane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound Name1,1-bis[3-(4-fluorophenyl)-1H-pyrazol-5-yl]ethane-1,2-diamine;dihydrochloride
PubChem CID68667830
Molecular FormulaC20H20Cl2F2N6
Molecular Weight453.32 g/mol
Exact Mass452.11
IUPAC Name1,1-bis[3-(4-fluorophenyl)-1H-pyrazol-5-yl]ethane-1,2-diamine;dihydrochloride
SMILESCl.Cl.NCC(N)(c1cc(-c2ccc(F)cc2)n[nH]1)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C20H18F2N6.2ClH/c21-14-5-1-12(2-6-14)16-9-18(27-25-16)20(24,11-23)19-10-17(26-28-19)13-3-7-15(22)8-4-13;;/h1-10H,11,23-24H2,(H,25,27)(H,26,28);2*1H
InChIKeySLDLOIAKWMTSAM-UHFFFAOYSA-N
XLogP3.75
TPSA109.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.32
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis[3-(4-fluorophenyl)-1H-pyrazol-5-yl]ethane-1,2-diamine;dihydrochloride?
The IUPAC name of 1,1-bis[3-(4-fluorophenyl)-1H-pyrazol-5-yl]ethane-1,2-diamine;dihydrochloride (CID 68667830) is 1,1-bis[3-(4-fluorophenyl)-1H-pyrazol-5-yl]ethane-1,2-diamine;dihydrochloride.
What is the SMILES notation for 1,1-bis[3-(4-fluorophenyl)-1H-pyrazol-5-yl]ethane-1,2-diamine;dihydrochloride?
The canonical SMILES for 1,1-bis[3-(4-fluorophenyl)-1H-pyrazol-5-yl]ethane-1,2-diamine;dihydrochloride is Cl.Cl.NCC(N)(c1cc(-c2ccc(F)cc2)n[nH]1)c1cc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of 1,1-bis[3-(4-fluorophenyl)-1H-pyrazol-5-yl]ethane-1,2-diamine;dihydrochloride?
The InChIKey is SLDLOIAKWMTSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6.2ClH/c21-14-5-1-12(2-6-14)16-9-18(27-25-16)20(24,11-23)19-10-17(26-28-19)13-3-7-15(22)8-4-13;;/h1-10H,11,23-24H2,(H,25,27)(H,26,28);2*1H.
What are the key properties of 1,1-bis[3-(4-fluorophenyl)-1H-pyrazol-5-yl]ethane-1,2-diamine;dihydrochloride?
1,1-bis[3-(4-fluorophenyl)-1H-pyrazol-5-yl]ethane-1,2-diamine;dihydrochloride has a molecular weight of 453.32 g/mol, XLogP of 3.75, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[3-(4-fluorophenyl)-1H-pyrazol-5-yl]ethane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 68667830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).