N-[5-(hydroxymethyl)-2-phenylindazol-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C26H20F3N5O2 — CID 118393886

IUPACN-[5-(hydroxymethyl)-2-phenylindazol-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3c4cc(CO)ccc4nn3-c3ccccc3)ccc2C(F)(F)F)n1
InChIInChI=1S/C26H20F3N5O2/c1-33-12-11-23(31-33)19-14-17(8-9-21(19)26(27,28)29)25(36)30-24-20-13-16(15-35)7-10-22(20)32-34(24)18-5-3-2-4-6-18/h2-14,35H,15H2,1H3,(H,30,36)
InChIKeyCVEBDDUFMSXTKK-UHFFFAOYSA-N
MW491.47 g/mol
LogP5.19
Rot. Bonds5

About N-[5-(hydroxymethyl)-2-phenylindazol-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

N-[5-(hydroxymethyl)-2-phenylindazol-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118393886) has the molecular formula C26H20F3N5O2 and a molecular weight of 491.47 g/mol. Its IUPAC name is N-[5-(hydroxymethyl)-2-phenylindazol-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-(hydroxymethyl)-2-phenylindazol-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118393886
Molecular FormulaC26H20F3N5O2
Molecular Weight491.47 g/mol
Exact Mass491.16
IUPAC NameN-[5-(hydroxymethyl)-2-phenylindazol-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3c4cc(CO)ccc4nn3-c3ccccc3)ccc2C(F)(F)F)n1
InChIInChI=1S/C26H20F3N5O2/c1-33-12-11-23(31-33)19-14-17(8-9-21(19)26(27,28)29)25(36)30-24-20-13-16(15-35)7-10-22(20)32-34(24)18-5-3-2-4-6-18/h2-14,35H,15H2,1H3,(H,30,36)
InChIKeyCVEBDDUFMSXTKK-UHFFFAOYSA-N
XLogP5.19
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.47
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(hydroxymethyl)-2-phenylindazol-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-(hydroxymethyl)-2-phenylindazol-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118393886) is N-[5-(hydroxymethyl)-2-phenylindazol-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-(hydroxymethyl)-2-phenylindazol-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-(hydroxymethyl)-2-phenylindazol-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3c4cc(CO)ccc4nn3-c3ccccc3)ccc2C(F)(F)F)n1.
What is the InChIKey of N-[5-(hydroxymethyl)-2-phenylindazol-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is CVEBDDUFMSXTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O2/c1-33-12-11-23(31-33)19-14-17(8-9-21(19)26(27,28)29)25(36)30-24-20-13-16(15-35)7-10-22(20)32-34(24)18-5-3-2-4-6-18/h2-14,35H,15H2,1H3,(H,30,36).
What are the key properties of N-[5-(hydroxymethyl)-2-phenylindazol-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
N-[5-(hydroxymethyl)-2-phenylindazol-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 491.47 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(hydroxymethyl)-2-phenylindazol-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).