3-(1-methylpyrazol-3-yl)-N-[1-phenyl-3-(tetrazol-2-ylmethyl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide

C23H18F3N9O — CID 118392828

IUPAC3-(1-methylpyrazol-3-yl)-N-[1-phenyl-3-(tetrazol-2-ylmethyl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cc(Cn4ncnn4)nn3-c3ccccc3)ccc2C(F)(F)F)n1
InChIInChI=1S/C23H18F3N9O/c1-33-10-9-20(31-33)18-11-15(7-8-19(18)23(24,25)26)22(36)29-21-12-16(13-34-28-14-27-32-34)30-35(21)17-5-3-2-4-6-17/h2-12,14H,13H2,1H3,(H,29,36)
InChIKeyMDHXKMUPTFDAEF-UHFFFAOYSA-N
MW493.45 g/mol
LogP3.58
Rot. Bonds6

About 3-(1-methylpyrazol-3-yl)-N-[1-phenyl-3-(tetrazol-2-ylmethyl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide

3-(1-methylpyrazol-3-yl)-N-[1-phenyl-3-(tetrazol-2-ylmethyl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide (PubChem CID 118392828) has the molecular formula C23H18F3N9O and a molecular weight of 493.45 g/mol. Its IUPAC name is 3-(1-methylpyrazol-3-yl)-N-[1-phenyl-3-(tetrazol-2-ylmethyl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-(1-methylpyrazol-3-yl)-N-[1-phenyl-3-(tetrazol-2-ylmethyl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide
PubChem CID118392828
Molecular FormulaC23H18F3N9O
Molecular Weight493.45 g/mol
Exact Mass493.16
IUPAC Name3-(1-methylpyrazol-3-yl)-N-[1-phenyl-3-(tetrazol-2-ylmethyl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cc(Cn4ncnn4)nn3-c3ccccc3)ccc2C(F)(F)F)n1
InChIInChI=1S/C23H18F3N9O/c1-33-10-9-20(31-33)18-11-15(7-8-19(18)23(24,25)26)22(36)29-21-12-16(13-34-28-14-27-32-34)30-35(21)17-5-3-2-4-6-17/h2-12,14H,13H2,1H3,(H,29,36)
InChIKeyMDHXKMUPTFDAEF-UHFFFAOYSA-N
XLogP3.58
TPSA108.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-3-yl)-N-[1-phenyl-3-(tetrazol-2-ylmethyl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 3-(1-methylpyrazol-3-yl)-N-[1-phenyl-3-(tetrazol-2-ylmethyl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide (CID 118392828) is 3-(1-methylpyrazol-3-yl)-N-[1-phenyl-3-(tetrazol-2-ylmethyl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-(1-methylpyrazol-3-yl)-N-[1-phenyl-3-(tetrazol-2-ylmethyl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 3-(1-methylpyrazol-3-yl)-N-[1-phenyl-3-(tetrazol-2-ylmethyl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cc(Cn4ncnn4)nn3-c3ccccc3)ccc2C(F)(F)F)n1.
What is the InChIKey of 3-(1-methylpyrazol-3-yl)-N-[1-phenyl-3-(tetrazol-2-ylmethyl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is MDHXKMUPTFDAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N9O/c1-33-10-9-20(31-33)18-11-15(7-8-19(18)23(24,25)26)22(36)29-21-12-16(13-34-28-14-27-32-34)30-35(21)17-5-3-2-4-6-17/h2-12,14H,13H2,1H3,(H,29,36).
What are the key properties of 3-(1-methylpyrazol-3-yl)-N-[1-phenyl-3-(tetrazol-2-ylmethyl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide?
3-(1-methylpyrazol-3-yl)-N-[1-phenyl-3-(tetrazol-2-ylmethyl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 493.45 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-3-yl)-N-[1-phenyl-3-(tetrazol-2-ylmethyl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118392828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).