[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

C19H19F3N8O3 — CID 19472502

IUPAC[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccn(Cn2cnc([N+](=O)[O-])n2)n1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H19F3N8O3/c20-19(21,22)15-3-1-2-14(10-15)11-26-6-8-27(9-7-26)17(31)16-4-5-28(24-16)13-29-12-23-18(25-29)30(32)33/h1-5,10,12H,6-9,11,13H2
InChIKeyAMIJPRNIGQPQNJ-UHFFFAOYSA-N
MW464.41 g/mol
LogP1.87
Rot. Bonds6

About [1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 19472502) has the molecular formula C19H19F3N8O3 and a molecular weight of 464.41 g/mol. Its IUPAC name is [1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID19472502
Molecular FormulaC19H19F3N8O3
Molecular Weight464.41 g/mol
Exact Mass464.15
IUPAC Name[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccn(Cn2cnc([N+](=O)[O-])n2)n1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H19F3N8O3/c20-19(21,22)15-3-1-2-14(10-15)11-26-6-8-27(9-7-26)17(31)16-4-5-28(24-16)13-29-12-23-18(25-29)30(32)33/h1-5,10,12H,6-9,11,13H2
InChIKeyAMIJPRNIGQPQNJ-UHFFFAOYSA-N
XLogP1.87
TPSA115.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.41
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]acetic acid
CID 19500261
[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19472574
[1-[(3-chloro-4-fluorophenoxy)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19472598
[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19472417
(2-phenyl-1,3-thiazol-4-yl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 18115382
(2-nitro-5-phenylphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 175211845
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601
ethyl 1-methyl-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-5-carboxylate
CID 19279432
[3,5-bis(trifluoromethyl)phenyl]-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 60590912
(5-cyclopropyl-1,2-oxazol-3-yl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 78831339
(5-thiophen-2-yl-1H-pyrazol-3-yl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19514981
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]methanone
CID 19473113

Frequently Asked Questions

What is the IUPAC name of [1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 19472502) is [1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is O=C(c1ccn(Cn2cnc([N+](=O)[O-])n2)n1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is AMIJPRNIGQPQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N8O3/c20-19(21,22)15-3-1-2-14(10-15)11-26-6-8-27(9-7-26)17(31)16-4-5-28(24-16)13-29-12-23-18(25-29)30(32)33/h1-5,10,12H,6-9,11,13H2.
What are the key properties of [1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 464.41 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19472502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).