N,N-dimethyl-N'-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimidamide

C13H15F3N4 — CID 3104189

IUPACN,N-dimethyl-N'-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimidamide
SMILESCN(C)/C=N/C1=NN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H15F3N4/c1-19(2)9-17-12-6-7-20(18-12)11-5-3-4-10(8-11)13(14,15)16/h3-5,8-9H,6-7H2,1-2H3/b17-9+
InChIKeySCBVCOBSFZUCNV-RQZCQDPDSA-N
MW284.29 g/mol
LogP2.82
Rot. Bonds2

About N,N-dimethyl-N'-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimidamide

N,N-dimethyl-N'-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimidamide (PubChem CID 3104189) has the molecular formula C13H15F3N4 and a molecular weight of 284.29 g/mol. Its IUPAC name is N,N-dimethyl-N'-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimidamide.

Molecular Properties

Compound NameN,N-dimethyl-N'-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimidamide
PubChem CID3104189
Molecular FormulaC13H15F3N4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC NameN,N-dimethyl-N'-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimidamide
SMILESCN(C)/C=N/C1=NN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H15F3N4/c1-19(2)9-17-12-6-7-20(18-12)11-5-3-4-10(8-11)13(14,15)16/h3-5,8-9H,6-7H2,1-2H3/b17-9+
InChIKeySCBVCOBSFZUCNV-RQZCQDPDSA-N
XLogP2.82
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_imine_C(3)', 'substructure': 'N/A'}, {'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,N-dimethyl-N'-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimidamide?
The IUPAC name of N,N-dimethyl-N'-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimidamide (CID 3104189) is N,N-dimethyl-N'-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimidamide.
What is the SMILES notation for N,N-dimethyl-N'-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimidamide?
The canonical SMILES for N,N-dimethyl-N'-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimidamide is CN(C)/C=N/C1=NN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N,N-dimethyl-N'-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimidamide?
The InChIKey is SCBVCOBSFZUCNV-RQZCQDPDSA-N. The full InChI is InChI=1S/C13H15F3N4/c1-19(2)9-17-12-6-7-20(18-12)11-5-3-4-10(8-11)13(14,15)16/h3-5,8-9H,6-7H2,1-2H3/b17-9+.
What are the key properties of N,N-dimethyl-N'-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimidamide?
N,N-dimethyl-N'-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimidamide has a molecular weight of 284.29 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimidamide is sourced from PubChem (CID 3104189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).