2-fluoro-N-[1-(2-hydroxyethyl)-3-phenylpyrazol-4-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C23H19F4N5O2 — CID 118394347

IUPAC2-fluoro-N-[1-(2-hydroxyethyl)-3-phenylpyrazol-4-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cn(CCO)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C23H19F4N5O2/c1-31-8-7-19(29-31)15-11-16(18(24)12-17(15)23(25,26)27)22(34)28-20-13-32(9-10-33)30-21(20)14-5-3-2-4-6-14/h2-8,11-13,33H,9-10H2,1H3,(H,28,34)
InChIKeyKAIVASGZSQDITK-UHFFFAOYSA-N
MW473.43 g/mol
LogP4.35
Rot. Bonds6

About 2-fluoro-N-[1-(2-hydroxyethyl)-3-phenylpyrazol-4-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

2-fluoro-N-[1-(2-hydroxyethyl)-3-phenylpyrazol-4-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118394347) has the molecular formula C23H19F4N5O2 and a molecular weight of 473.43 g/mol. Its IUPAC name is 2-fluoro-N-[1-(2-hydroxyethyl)-3-phenylpyrazol-4-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[1-(2-hydroxyethyl)-3-phenylpyrazol-4-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118394347
Molecular FormulaC23H19F4N5O2
Molecular Weight473.43 g/mol
Exact Mass473.15
IUPAC Name2-fluoro-N-[1-(2-hydroxyethyl)-3-phenylpyrazol-4-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cn(CCO)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C23H19F4N5O2/c1-31-8-7-19(29-31)15-11-16(18(24)12-17(15)23(25,26)27)22(34)28-20-13-32(9-10-33)30-21(20)14-5-3-2-4-6-14/h2-8,11-13,33H,9-10H2,1H3,(H,28,34)
InChIKeyKAIVASGZSQDITK-UHFFFAOYSA-N
XLogP4.35
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.43
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-(2-hydroxyethyl)-3-phenylpyrazol-4-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[1-(2-hydroxyethyl)-3-phenylpyrazol-4-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118394347) is 2-fluoro-N-[1-(2-hydroxyethyl)-3-phenylpyrazol-4-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[1-(2-hydroxyethyl)-3-phenylpyrazol-4-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[1-(2-hydroxyethyl)-3-phenylpyrazol-4-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cn(CCO)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of 2-fluoro-N-[1-(2-hydroxyethyl)-3-phenylpyrazol-4-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is KAIVASGZSQDITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N5O2/c1-31-8-7-19(29-31)15-11-16(18(24)12-17(15)23(25,26)27)22(34)28-20-13-32(9-10-33)30-21(20)14-5-3-2-4-6-14/h2-8,11-13,33H,9-10H2,1H3,(H,28,34).
What are the key properties of 2-fluoro-N-[1-(2-hydroxyethyl)-3-phenylpyrazol-4-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
2-fluoro-N-[1-(2-hydroxyethyl)-3-phenylpyrazol-4-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 473.43 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-(2-hydroxyethyl)-3-phenylpyrazol-4-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118394347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).