[3-(2-aminoethyl)phenyl]-[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone

C18H17FN4O — CID 24861476

IUPAC[3-(2-aminoethyl)phenyl]-[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone
SMILESNCCc1cccc(C(=O)c2c(N)n[nH]c2-c2ccc(F)cc2)c1
InChIInChI=1S/C18H17FN4O/c19-14-6-4-12(5-7-14)16-15(18(21)23-22-16)17(24)13-3-1-2-11(10-13)8-9-20/h1-7,10H,8-9,20H2,(H3,21,22,23)
InChIKeyHJVGXFHOTSGKCS-UHFFFAOYSA-N
MW324.36 g/mol
LogP2.53
Rot. Bonds5

About [3-(2-aminoethyl)phenyl]-[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone

[3-(2-aminoethyl)phenyl]-[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone (PubChem CID 24861476) has the molecular formula C18H17FN4O and a molecular weight of 324.36 g/mol. Its IUPAC name is [3-(2-aminoethyl)phenyl]-[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[3-(2-aminoethyl)phenyl]-[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone
PubChem CID24861476
Molecular FormulaC18H17FN4O
Molecular Weight324.36 g/mol
Exact Mass324.14
IUPAC Name[3-(2-aminoethyl)phenyl]-[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone
SMILESNCCc1cccc(C(=O)c2c(N)n[nH]c2-c2ccc(F)cc2)c1
InChIInChI=1S/C18H17FN4O/c19-14-6-4-12(5-7-14)16-15(18(21)23-22-16)17(24)13-3-1-2-11(10-13)8-9-20/h1-7,10H,8-9,20H2,(H3,21,22,23)
InChIKeyHJVGXFHOTSGKCS-UHFFFAOYSA-N
XLogP2.53
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethyl)phenyl]-[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone?
The IUPAC name of [3-(2-aminoethyl)phenyl]-[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone (CID 24861476) is [3-(2-aminoethyl)phenyl]-[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone.
What is the SMILES notation for [3-(2-aminoethyl)phenyl]-[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone?
The canonical SMILES for [3-(2-aminoethyl)phenyl]-[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone is NCCc1cccc(C(=O)c2c(N)n[nH]c2-c2ccc(F)cc2)c1.
What is the InChIKey of [3-(2-aminoethyl)phenyl]-[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone?
The InChIKey is HJVGXFHOTSGKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O/c19-14-6-4-12(5-7-14)16-15(18(21)23-22-16)17(24)13-3-1-2-11(10-13)8-9-20/h1-7,10H,8-9,20H2,(H3,21,22,23).
What are the key properties of [3-(2-aminoethyl)phenyl]-[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone?
[3-(2-aminoethyl)phenyl]-[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone has a molecular weight of 324.36 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethyl)phenyl]-[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone is sourced from PubChem (CID 24861476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).