N-[4-[[4-fluoro-5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]-3-methylphenyl]acetamide

C21H23FN6O — CID 166594346

IUPACN-[4-[[4-fluoro-5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]-3-methylphenyl]acetamide
SMILESCC(=O)Nc1ccc(NC2NNC(c3ccc(-n4cccn4)cc3)C2F)c(C)c1
InChIInChI=1S/C21H23FN6O/c1-13-12-16(24-14(2)29)6-9-18(13)25-21-19(22)20(26-27-21)15-4-7-17(8-5-15)28-11-3-10-23-28/h3-12,19-21,25-27H,1-2H3,(H,24,29)
InChIKeyTWXMLXUSXFSARL-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.06
Rot. Bonds5

About N-[4-[[4-fluoro-5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]-3-methylphenyl]acetamide

N-[4-[[4-fluoro-5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]-3-methylphenyl]acetamide (PubChem CID 166594346) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is N-[4-[[4-fluoro-5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]-3-methylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-fluoro-5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]-3-methylphenyl]acetamide
PubChem CID166594346
Molecular FormulaC21H23FN6O
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC NameN-[4-[[4-fluoro-5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]-3-methylphenyl]acetamide
SMILESCC(=O)Nc1ccc(NC2NNC(c3ccc(-n4cccn4)cc3)C2F)c(C)c1
InChIInChI=1S/C21H23FN6O/c1-13-12-16(24-14(2)29)6-9-18(13)25-21-19(22)20(26-27-21)15-4-7-17(8-5-15)28-11-3-10-23-28/h3-12,19-21,25-27H,1-2H3,(H,24,29)
InChIKeyTWXMLXUSXFSARL-UHFFFAOYSA-N
XLogP3.06
TPSA83.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-fluoro-5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]-3-methylphenyl]acetamide?
The IUPAC name of N-[4-[[4-fluoro-5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]-3-methylphenyl]acetamide (CID 166594346) is N-[4-[[4-fluoro-5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]-3-methylphenyl]acetamide.
What is the SMILES notation for N-[4-[[4-fluoro-5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]-3-methylphenyl]acetamide?
The canonical SMILES for N-[4-[[4-fluoro-5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]-3-methylphenyl]acetamide is CC(=O)Nc1ccc(NC2NNC(c3ccc(-n4cccn4)cc3)C2F)c(C)c1.
What is the InChIKey of N-[4-[[4-fluoro-5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]-3-methylphenyl]acetamide?
The InChIKey is TWXMLXUSXFSARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O/c1-13-12-16(24-14(2)29)6-9-18(13)25-21-19(22)20(26-27-21)15-4-7-17(8-5-15)28-11-3-10-23-28/h3-12,19-21,25-27H,1-2H3,(H,24,29).
What are the key properties of N-[4-[[4-fluoro-5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]-3-methylphenyl]acetamide?
N-[4-[[4-fluoro-5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]-3-methylphenyl]acetamide has a molecular weight of 394.45 g/mol, XLogP of 3.06, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-fluoro-5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]-3-methylphenyl]acetamide is sourced from PubChem (CID 166594346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).