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

C15H19F3N4O2 — CID 3900567

IUPACN,N-bis(2-hydroxyethyl)-N'-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimidamide
SMILESOCCN(/C=N/C1=NN(c2cccc(C(F)(F)F)c2)CC1)CCO
InChIInChI=1S/C15H19F3N4O2/c16-15(17,18)12-2-1-3-13(10-12)22-5-4-14(20-22)19-11-21(6-8-23)7-9-24/h1-3,10-11,23-24H,4-9H2/b19-11+
InChIKeyXYFAJWUSZUVHIP-YBFXNURJSA-N
MW344.34 g/mol
LogP1.54
Rot. Bonds6

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

N,N-bis(2-hydroxyethyl)-N'-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimidamide (PubChem CID 3900567) has the molecular formula C15H19F3N4O2 and a molecular weight of 344.34 g/mol. Its IUPAC name is N,N-bis(2-hydroxyethyl)-N'-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimidamide.

Molecular Properties

Compound NameN,N-bis(2-hydroxyethyl)-N'-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimidamide
PubChem CID3900567
Molecular FormulaC15H19F3N4O2
Molecular Weight344.34 g/mol
Exact Mass344.15
IUPAC NameN,N-bis(2-hydroxyethyl)-N'-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimidamide
SMILESOCCN(/C=N/C1=NN(c2cccc(C(F)(F)F)c2)CC1)CCO
InChIInChI=1S/C15H19F3N4O2/c16-15(17,18)12-2-1-3-13(10-12)22-5-4-14(20-22)19-11-21(6-8-23)7-9-24/h1-3,10-11,23-24H,4-9H2/b19-11+
InChIKeyXYFAJWUSZUVHIP-YBFXNURJSA-N
XLogP1.54
TPSA71.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-bis(2-hydroxyethyl)-N'-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimidamide?
The IUPAC name of N,N-bis(2-hydroxyethyl)-N'-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimidamide (CID 3900567) is N,N-bis(2-hydroxyethyl)-N'-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimidamide.
What is the SMILES notation for N,N-bis(2-hydroxyethyl)-N'-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimidamide?
The canonical SMILES for N,N-bis(2-hydroxyethyl)-N'-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimidamide is OCCN(/C=N/C1=NN(c2cccc(C(F)(F)F)c2)CC1)CCO.
What is the InChIKey of N,N-bis(2-hydroxyethyl)-N'-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimidamide?
The InChIKey is XYFAJWUSZUVHIP-YBFXNURJSA-N. The full InChI is InChI=1S/C15H19F3N4O2/c16-15(17,18)12-2-1-3-13(10-12)22-5-4-14(20-22)19-11-21(6-8-23)7-9-24/h1-3,10-11,23-24H,4-9H2/b19-11+.
What are the key properties of N,N-bis(2-hydroxyethyl)-N'-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimidamide?
N,N-bis(2-hydroxyethyl)-N'-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimidamide has a molecular weight of 344.34 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-hydroxyethyl)-N'-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimidamide is sourced from PubChem (CID 3900567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).