N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine

C18H21ClFN5 — CID 45248679

IUPACN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
SMILESCc1nn(C)c(Cl)c1CNC(C)c1cnn(-c2cccc(F)c2)c1C
InChIInChI=1S/C18H21ClFN5/c1-11(21-9-17-12(2)23-24(4)18(17)19)16-10-22-25(13(16)3)15-7-5-6-14(20)8-15/h5-8,10-11,21H,9H2,1-4H3
InChIKeyUPVNJBMJOJVTJB-UHFFFAOYSA-N
MW361.85 g/mol
LogP3.87
Rot. Bonds5

About N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine

N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine (PubChem CID 45248679) has the molecular formula C18H21ClFN5 and a molecular weight of 361.85 g/mol. Its IUPAC name is N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine.

Molecular Properties

Compound NameN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
PubChem CID45248679
Molecular FormulaC18H21ClFN5
Molecular Weight361.85 g/mol
Exact Mass361.15
IUPAC NameN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
SMILESCc1nn(C)c(Cl)c1CNC(C)c1cnn(-c2cccc(F)c2)c1C
InChIInChI=1S/C18H21ClFN5/c1-11(21-9-17-12(2)23-24(4)18(17)19)16-10-22-25(13(16)3)15-7-5-6-14(20)8-15/h5-8,10-11,21H,9H2,1-4H3
InChIKeyUPVNJBMJOJVTJB-UHFFFAOYSA-N
XLogP3.87
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
The IUPAC name of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine (CID 45248679) is N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine.
What is the SMILES notation for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
The canonical SMILES for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine is Cc1nn(C)c(Cl)c1CNC(C)c1cnn(-c2cccc(F)c2)c1C.
What is the InChIKey of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
The InChIKey is UPVNJBMJOJVTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN5/c1-11(21-9-17-12(2)23-24(4)18(17)19)16-10-22-25(13(16)3)15-7-5-6-14(20)8-15/h5-8,10-11,21H,9H2,1-4H3.
What are the key properties of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine has a molecular weight of 361.85 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine is sourced from PubChem (CID 45248679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).