N-[3-(3-methylphenoxy)propyl]-3-(2,3,4,5,6-pentafluorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide

C21H16F5N5O2 — CID 20749684

IUPACN-[3-(3-methylphenoxy)propyl]-3-(2,3,4,5,6-pentafluorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide
SMILESCc1cccc(OCCCNC(=O)c2cc3nnc(-c4c(F)c(F)c(F)c(F)c4F)n3[nH]2)c1
InChIInChI=1S/C21H16F5N5O2/c1-10-4-2-5-11(8-10)33-7-3-6-27-21(32)12-9-13-28-29-20(31(13)30-12)14-15(22)17(24)19(26)18(25)16(14)23/h2,4-5,8-9,30H,3,6-7H2,1H3,(H,27,32)
InChIKeyKZQWYHPOEJDSFF-UHFFFAOYSA-N
MW465.38 g/mol
LogP3.93
Rot. Bonds7

About N-[3-(3-methylphenoxy)propyl]-3-(2,3,4,5,6-pentafluorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide

N-[3-(3-methylphenoxy)propyl]-3-(2,3,4,5,6-pentafluorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide (PubChem CID 20749684) has the molecular formula C21H16F5N5O2 and a molecular weight of 465.38 g/mol. Its IUPAC name is N-[3-(3-methylphenoxy)propyl]-3-(2,3,4,5,6-pentafluorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide.

Molecular Properties

Compound NameN-[3-(3-methylphenoxy)propyl]-3-(2,3,4,5,6-pentafluorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide
PubChem CID20749684
Molecular FormulaC21H16F5N5O2
Molecular Weight465.38 g/mol
Exact Mass465.12
IUPAC NameN-[3-(3-methylphenoxy)propyl]-3-(2,3,4,5,6-pentafluorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide
SMILESCc1cccc(OCCCNC(=O)c2cc3nnc(-c4c(F)c(F)c(F)c(F)c4F)n3[nH]2)c1
InChIInChI=1S/C21H16F5N5O2/c1-10-4-2-5-11(8-10)33-7-3-6-27-21(32)12-9-13-28-29-20(31(13)30-12)14-15(22)17(24)19(26)18(25)16(14)23/h2,4-5,8-9,30H,3,6-7H2,1H3,(H,27,32)
InChIKeyKZQWYHPOEJDSFF-UHFFFAOYSA-N
XLogP3.93
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methylphenoxy)propyl]-3-(2,3,4,5,6-pentafluorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide?
The IUPAC name of N-[3-(3-methylphenoxy)propyl]-3-(2,3,4,5,6-pentafluorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide (CID 20749684) is N-[3-(3-methylphenoxy)propyl]-3-(2,3,4,5,6-pentafluorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide.
What is the SMILES notation for N-[3-(3-methylphenoxy)propyl]-3-(2,3,4,5,6-pentafluorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide?
The canonical SMILES for N-[3-(3-methylphenoxy)propyl]-3-(2,3,4,5,6-pentafluorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide is Cc1cccc(OCCCNC(=O)c2cc3nnc(-c4c(F)c(F)c(F)c(F)c4F)n3[nH]2)c1.
What is the InChIKey of N-[3-(3-methylphenoxy)propyl]-3-(2,3,4,5,6-pentafluorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide?
The InChIKey is KZQWYHPOEJDSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5N5O2/c1-10-4-2-5-11(8-10)33-7-3-6-27-21(32)12-9-13-28-29-20(31(13)30-12)14-15(22)17(24)19(26)18(25)16(14)23/h2,4-5,8-9,30H,3,6-7H2,1H3,(H,27,32).
What are the key properties of N-[3-(3-methylphenoxy)propyl]-3-(2,3,4,5,6-pentafluorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide?
N-[3-(3-methylphenoxy)propyl]-3-(2,3,4,5,6-pentafluorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide has a molecular weight of 465.38 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methylphenoxy)propyl]-3-(2,3,4,5,6-pentafluorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide is sourced from PubChem (CID 20749684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).