N'-piperazin-1-yl-5-(trifluoromethyl)-1H-pyrazole-4-carboximidamide

C9H13F3N6 — CID 174037691

IUPACN'-piperazin-1-yl-5-(trifluoromethyl)-1H-pyrazole-4-carboximidamide
SMILESNC(=NN1CCNCC1)c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C9H13F3N6/c10-9(11,12)7-6(5-15-16-7)8(13)17-18-3-1-14-2-4-18/h5,14H,1-4H2,(H2,13,17)(H,15,16)
InChIKeyPSYIUWDWGCMWGK-UHFFFAOYSA-N
MW262.24 g/mol
LogP-0.05
Rot. Bonds2

About N'-piperazin-1-yl-5-(trifluoromethyl)-1H-pyrazole-4-carboximidamide

N'-piperazin-1-yl-5-(trifluoromethyl)-1H-pyrazole-4-carboximidamide (PubChem CID 174037691) has the molecular formula C9H13F3N6 and a molecular weight of 262.24 g/mol. Its IUPAC name is N'-piperazin-1-yl-5-(trifluoromethyl)-1H-pyrazole-4-carboximidamide.

Molecular Properties

Compound NameN'-piperazin-1-yl-5-(trifluoromethyl)-1H-pyrazole-4-carboximidamide
PubChem CID174037691
Molecular FormulaC9H13F3N6
Molecular Weight262.24 g/mol
Exact Mass262.12
IUPAC NameN'-piperazin-1-yl-5-(trifluoromethyl)-1H-pyrazole-4-carboximidamide
SMILESNC(=NN1CCNCC1)c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C9H13F3N6/c10-9(11,12)7-6(5-15-16-7)8(13)17-18-3-1-14-2-4-18/h5,14H,1-4H2,(H2,13,17)(H,15,16)
InChIKeyPSYIUWDWGCMWGK-UHFFFAOYSA-N
XLogP-0.05
TPSA82.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-piperazin-1-yl-5-(trifluoromethyl)-1H-pyrazole-4-carboximidamide?
The IUPAC name of N'-piperazin-1-yl-5-(trifluoromethyl)-1H-pyrazole-4-carboximidamide (CID 174037691) is N'-piperazin-1-yl-5-(trifluoromethyl)-1H-pyrazole-4-carboximidamide.
What is the SMILES notation for N'-piperazin-1-yl-5-(trifluoromethyl)-1H-pyrazole-4-carboximidamide?
The canonical SMILES for N'-piperazin-1-yl-5-(trifluoromethyl)-1H-pyrazole-4-carboximidamide is NC(=NN1CCNCC1)c1cn[nH]c1C(F)(F)F.
What is the InChIKey of N'-piperazin-1-yl-5-(trifluoromethyl)-1H-pyrazole-4-carboximidamide?
The InChIKey is PSYIUWDWGCMWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N6/c10-9(11,12)7-6(5-15-16-7)8(13)17-18-3-1-14-2-4-18/h5,14H,1-4H2,(H2,13,17)(H,15,16).
What are the key properties of N'-piperazin-1-yl-5-(trifluoromethyl)-1H-pyrazole-4-carboximidamide?
N'-piperazin-1-yl-5-(trifluoromethyl)-1H-pyrazole-4-carboximidamide has a molecular weight of 262.24 g/mol, XLogP of -0.05, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-piperazin-1-yl-5-(trifluoromethyl)-1H-pyrazole-4-carboximidamide is sourced from PubChem (CID 174037691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).