N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-N'-[3-(4-fluorophenyl)pyrazin-2-yl]ethane-1,2-diamine

C23H22ClFN6 — CID 70915355

IUPACN-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-N'-[3-(4-fluorophenyl)pyrazin-2-yl]ethane-1,2-diamine
SMILESCc1nn(-c2ccccc2)c(Cl)c1CNCCNc1nccnc1-c1ccc(F)cc1
InChIInChI=1S/C23H22ClFN6/c1-16-20(22(24)31(30-16)19-5-3-2-4-6-19)15-26-11-12-28-23-21(27-13-14-29-23)17-7-9-18(25)10-8-17/h2-10,13-14,26H,11-12,15H2,1H3,(H,28,29)
InChIKeyVMOHKIHHDSGLIB-UHFFFAOYSA-N
MW436.92 g/mol
LogP4.63
Rot. Bonds8

About N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-N'-[3-(4-fluorophenyl)pyrazin-2-yl]ethane-1,2-diamine

N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-N'-[3-(4-fluorophenyl)pyrazin-2-yl]ethane-1,2-diamine (PubChem CID 70915355) has the molecular formula C23H22ClFN6 and a molecular weight of 436.92 g/mol. Its IUPAC name is N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-N'-[3-(4-fluorophenyl)pyrazin-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-N'-[3-(4-fluorophenyl)pyrazin-2-yl]ethane-1,2-diamine
PubChem CID70915355
Molecular FormulaC23H22ClFN6
Molecular Weight436.92 g/mol
Exact Mass436.16
IUPAC NameN-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-N'-[3-(4-fluorophenyl)pyrazin-2-yl]ethane-1,2-diamine
SMILESCc1nn(-c2ccccc2)c(Cl)c1CNCCNc1nccnc1-c1ccc(F)cc1
InChIInChI=1S/C23H22ClFN6/c1-16-20(22(24)31(30-16)19-5-3-2-4-6-19)15-26-11-12-28-23-21(27-13-14-29-23)17-7-9-18(25)10-8-17/h2-10,13-14,26H,11-12,15H2,1H3,(H,28,29)
InChIKeyVMOHKIHHDSGLIB-UHFFFAOYSA-N
XLogP4.63
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-N'-[3-(4-fluorophenyl)pyrazin-2-yl]ethane-1,2-diamine?
The IUPAC name of N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-N'-[3-(4-fluorophenyl)pyrazin-2-yl]ethane-1,2-diamine (CID 70915355) is N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-N'-[3-(4-fluorophenyl)pyrazin-2-yl]ethane-1,2-diamine.
What is the SMILES notation for N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-N'-[3-(4-fluorophenyl)pyrazin-2-yl]ethane-1,2-diamine?
The canonical SMILES for N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-N'-[3-(4-fluorophenyl)pyrazin-2-yl]ethane-1,2-diamine is Cc1nn(-c2ccccc2)c(Cl)c1CNCCNc1nccnc1-c1ccc(F)cc1.
What is the InChIKey of N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-N'-[3-(4-fluorophenyl)pyrazin-2-yl]ethane-1,2-diamine?
The InChIKey is VMOHKIHHDSGLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6/c1-16-20(22(24)31(30-16)19-5-3-2-4-6-19)15-26-11-12-28-23-21(27-13-14-29-23)17-7-9-18(25)10-8-17/h2-10,13-14,26H,11-12,15H2,1H3,(H,28,29).
What are the key properties of N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-N'-[3-(4-fluorophenyl)pyrazin-2-yl]ethane-1,2-diamine?
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-N'-[3-(4-fluorophenyl)pyrazin-2-yl]ethane-1,2-diamine has a molecular weight of 436.92 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-N'-[3-(4-fluorophenyl)pyrazin-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 70915355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).