4-(1-methylpyrazol-3-yl)-3-(2H-tetrazol-5-yl)-6-[4-(5,5,5-trifluoropentyl)phenyl]-1,2-dihydropyridin-2-ol

C21H22F3N7O — CID 137279828

IUPAC4-(1-methylpyrazol-3-yl)-3-(2H-tetrazol-5-yl)-6-[4-(5,5,5-trifluoropentyl)phenyl]-1,2-dihydropyridin-2-ol
SMILESCn1ccc(C2=C(c3nn[nH]n3)C(O)NC(c3ccc(CCCCC(F)(F)F)cc3)=C2)n1
InChIInChI=1S/C21H22F3N7O/c1-31-11-9-16(28-31)15-12-17(25-20(32)18(15)19-26-29-30-27-19)14-7-5-13(6-8-14)4-2-3-10-21(22,23)24/h5-9,11-12,20,25,32H,2-4,10H2,1H3,(H,26,27,29,30)
InChIKeyVVLYNDDTZQVOPN-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.08
Rot. Bonds7

About 4-(1-methylpyrazol-3-yl)-3-(2H-tetrazol-5-yl)-6-[4-(5,5,5-trifluoropentyl)phenyl]-1,2-dihydropyridin-2-ol

4-(1-methylpyrazol-3-yl)-3-(2H-tetrazol-5-yl)-6-[4-(5,5,5-trifluoropentyl)phenyl]-1,2-dihydropyridin-2-ol (PubChem CID 137279828) has the molecular formula C21H22F3N7O and a molecular weight of 445.45 g/mol. Its IUPAC name is 4-(1-methylpyrazol-3-yl)-3-(2H-tetrazol-5-yl)-6-[4-(5,5,5-trifluoropentyl)phenyl]-1,2-dihydropyridin-2-ol.

Molecular Properties

Compound Name4-(1-methylpyrazol-3-yl)-3-(2H-tetrazol-5-yl)-6-[4-(5,5,5-trifluoropentyl)phenyl]-1,2-dihydropyridin-2-ol
PubChem CID137279828
Molecular FormulaC21H22F3N7O
Molecular Weight445.45 g/mol
Exact Mass445.18
IUPAC Name4-(1-methylpyrazol-3-yl)-3-(2H-tetrazol-5-yl)-6-[4-(5,5,5-trifluoropentyl)phenyl]-1,2-dihydropyridin-2-ol
SMILESCn1ccc(C2=C(c3nn[nH]n3)C(O)NC(c3ccc(CCCCC(F)(F)F)cc3)=C2)n1
InChIInChI=1S/C21H22F3N7O/c1-31-11-9-16(28-31)15-12-17(25-20(32)18(15)19-26-29-30-27-19)14-7-5-13(6-8-14)4-2-3-10-21(22,23)24/h5-9,11-12,20,25,32H,2-4,10H2,1H3,(H,26,27,29,30)
InChIKeyVVLYNDDTZQVOPN-UHFFFAOYSA-N
XLogP3.08
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-3-yl)-3-(2H-tetrazol-5-yl)-6-[4-(5,5,5-trifluoropentyl)phenyl]-1,2-dihydropyridin-2-ol?
The IUPAC name of 4-(1-methylpyrazol-3-yl)-3-(2H-tetrazol-5-yl)-6-[4-(5,5,5-trifluoropentyl)phenyl]-1,2-dihydropyridin-2-ol (CID 137279828) is 4-(1-methylpyrazol-3-yl)-3-(2H-tetrazol-5-yl)-6-[4-(5,5,5-trifluoropentyl)phenyl]-1,2-dihydropyridin-2-ol.
What is the SMILES notation for 4-(1-methylpyrazol-3-yl)-3-(2H-tetrazol-5-yl)-6-[4-(5,5,5-trifluoropentyl)phenyl]-1,2-dihydropyridin-2-ol?
The canonical SMILES for 4-(1-methylpyrazol-3-yl)-3-(2H-tetrazol-5-yl)-6-[4-(5,5,5-trifluoropentyl)phenyl]-1,2-dihydropyridin-2-ol is Cn1ccc(C2=C(c3nn[nH]n3)C(O)NC(c3ccc(CCCCC(F)(F)F)cc3)=C2)n1.
What is the InChIKey of 4-(1-methylpyrazol-3-yl)-3-(2H-tetrazol-5-yl)-6-[4-(5,5,5-trifluoropentyl)phenyl]-1,2-dihydropyridin-2-ol?
The InChIKey is VVLYNDDTZQVOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O/c1-31-11-9-16(28-31)15-12-17(25-20(32)18(15)19-26-29-30-27-19)14-7-5-13(6-8-14)4-2-3-10-21(22,23)24/h5-9,11-12,20,25,32H,2-4,10H2,1H3,(H,26,27,29,30).
What are the key properties of 4-(1-methylpyrazol-3-yl)-3-(2H-tetrazol-5-yl)-6-[4-(5,5,5-trifluoropentyl)phenyl]-1,2-dihydropyridin-2-ol?
4-(1-methylpyrazol-3-yl)-3-(2H-tetrazol-5-yl)-6-[4-(5,5,5-trifluoropentyl)phenyl]-1,2-dihydropyridin-2-ol has a molecular weight of 445.45 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazol-3-yl)-3-(2H-tetrazol-5-yl)-6-[4-(5,5,5-trifluoropentyl)phenyl]-1,2-dihydropyridin-2-ol is sourced from PubChem (CID 137279828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).