N,N'-diamino-N-[[1-(3-chloro-2-pyridinyl)-5-formylpyrazol-3-yl]methyl]-2,2,2-trifluoroethanimidamide

C12H11ClF3N7O — CID 153366826

IUPACN,N'-diamino-N-[[1-(3-chloro-2-pyridinyl)-5-formylpyrazol-3-yl]methyl]-2,2,2-trifluoroethanimidamide
SMILESN/N=C(\N(N)Cc1cc(C=O)n(-c2ncccc2Cl)n1)C(F)(F)F
InChIInChI=1S/C12H11ClF3N7O/c13-9-2-1-3-19-10(9)23-8(6-24)4-7(21-23)5-22(18)11(20-17)12(14,15)16/h1-4,6H,5,17-18H2/b20-11-
InChIKeySBXFWETVGBJOGG-JAIQZWGSSA-N
MW361.72 g/mol
LogP1.24
Rot. Bonds4

About N,N'-diamino-N-[[1-(3-chloro-2-pyridinyl)-5-formylpyrazol-3-yl]methyl]-2,2,2-trifluoroethanimidamide

N,N'-diamino-N-[[1-(3-chloro-2-pyridinyl)-5-formylpyrazol-3-yl]methyl]-2,2,2-trifluoroethanimidamide (PubChem CID 153366826) has the molecular formula C12H11ClF3N7O and a molecular weight of 361.72 g/mol. Its IUPAC name is N,N'-diamino-N-[[1-(3-chloro-2-pyridinyl)-5-formylpyrazol-3-yl]methyl]-2,2,2-trifluoroethanimidamide.

Molecular Properties

Compound NameN,N'-diamino-N-[[1-(3-chloro-2-pyridinyl)-5-formylpyrazol-3-yl]methyl]-2,2,2-trifluoroethanimidamide
PubChem CID153366826
Molecular FormulaC12H11ClF3N7O
Molecular Weight361.72 g/mol
Exact Mass361.07
IUPAC NameN,N'-diamino-N-[[1-(3-chloro-2-pyridinyl)-5-formylpyrazol-3-yl]methyl]-2,2,2-trifluoroethanimidamide
SMILESN/N=C(\N(N)Cc1cc(C=O)n(-c2ncccc2Cl)n1)C(F)(F)F
InChIInChI=1S/C12H11ClF3N7O/c13-9-2-1-3-19-10(9)23-8(6-24)4-7(21-23)5-22(18)11(20-17)12(14,15)16/h1-4,6H,5,17-18H2/b20-11-
InChIKeySBXFWETVGBJOGG-JAIQZWGSSA-N
XLogP1.24
TPSA115.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.72
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N,N'-diamino-N-[[1-(3-chloro-2-pyridinyl)-5-formylpyrazol-3-yl]methyl]-2,2,2-trifluoroethanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-N-[[1-(3-chloro-2-pyridinyl)-5-formylpyrazol-3-yl]methyl]-2,2,2-trifluoroethanimidamide?
The IUPAC name of N,N'-diamino-N-[[1-(3-chloro-2-pyridinyl)-5-formylpyrazol-3-yl]methyl]-2,2,2-trifluoroethanimidamide (CID 153366826) is N,N'-diamino-N-[[1-(3-chloro-2-pyridinyl)-5-formylpyrazol-3-yl]methyl]-2,2,2-trifluoroethanimidamide.
What is the SMILES notation for N,N'-diamino-N-[[1-(3-chloro-2-pyridinyl)-5-formylpyrazol-3-yl]methyl]-2,2,2-trifluoroethanimidamide?
The canonical SMILES for N,N'-diamino-N-[[1-(3-chloro-2-pyridinyl)-5-formylpyrazol-3-yl]methyl]-2,2,2-trifluoroethanimidamide is N/N=C(\N(N)Cc1cc(C=O)n(-c2ncccc2Cl)n1)C(F)(F)F.
What is the InChIKey of N,N'-diamino-N-[[1-(3-chloro-2-pyridinyl)-5-formylpyrazol-3-yl]methyl]-2,2,2-trifluoroethanimidamide?
The InChIKey is SBXFWETVGBJOGG-JAIQZWGSSA-N. The full InChI is InChI=1S/C12H11ClF3N7O/c13-9-2-1-3-19-10(9)23-8(6-24)4-7(21-23)5-22(18)11(20-17)12(14,15)16/h1-4,6H,5,17-18H2/b20-11-.
What are the key properties of N,N'-diamino-N-[[1-(3-chloro-2-pyridinyl)-5-formylpyrazol-3-yl]methyl]-2,2,2-trifluoroethanimidamide?
N,N'-diamino-N-[[1-(3-chloro-2-pyridinyl)-5-formylpyrazol-3-yl]methyl]-2,2,2-trifluoroethanimidamide has a molecular weight of 361.72 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-N-[[1-(3-chloro-2-pyridinyl)-5-formylpyrazol-3-yl]methyl]-2,2,2-trifluoroethanimidamide is sourced from PubChem (CID 153366826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).