N'-(5-chloro-4-formyl-1-phenylpyrazol-3-yl)-N,N-dimethylmethanimidamide

C13H13ClN4O — CID 3046498

IUPACN'-(5-chloro-4-formyl-1-phenylpyrazol-3-yl)-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1nn(-c2ccccc2)c(Cl)c1C=O
InChIInChI=1S/C13H13ClN4O/c1-17(2)9-15-13-11(8-19)12(14)18(16-13)10-6-4-3-5-7-10/h3-9H,1-2H3/b15-9+
InChIKeyNBIMVXABGTVKSG-OQLLNIDSSA-N
MW276.73 g/mol
LogP2.56
Rot. Bonds4

About N'-(5-chloro-4-formyl-1-phenylpyrazol-3-yl)-N,N-dimethylmethanimidamide

N'-(5-chloro-4-formyl-1-phenylpyrazol-3-yl)-N,N-dimethylmethanimidamide (PubChem CID 3046498) has the molecular formula C13H13ClN4O and a molecular weight of 276.73 g/mol. Its IUPAC name is N'-(5-chloro-4-formyl-1-phenylpyrazol-3-yl)-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-(5-chloro-4-formyl-1-phenylpyrazol-3-yl)-N,N-dimethylmethanimidamide
PubChem CID3046498
Molecular FormulaC13H13ClN4O
Molecular Weight276.73 g/mol
Exact Mass276.08
IUPAC NameN'-(5-chloro-4-formyl-1-phenylpyrazol-3-yl)-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1nn(-c2ccccc2)c(Cl)c1C=O
InChIInChI=1S/C13H13ClN4O/c1-17(2)9-15-13-11(8-19)12(14)18(16-13)10-6-4-3-5-7-10/h3-9H,1-2H3/b15-9+
InChIKeyNBIMVXABGTVKSG-OQLLNIDSSA-N
XLogP2.56
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.73
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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'-(5-chloro-4-formyl-1-phenylpyrazol-3-yl)-N,N-dimethylmethanimidamide?
The IUPAC name of N'-(5-chloro-4-formyl-1-phenylpyrazol-3-yl)-N,N-dimethylmethanimidamide (CID 3046498) is N'-(5-chloro-4-formyl-1-phenylpyrazol-3-yl)-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-(5-chloro-4-formyl-1-phenylpyrazol-3-yl)-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-(5-chloro-4-formyl-1-phenylpyrazol-3-yl)-N,N-dimethylmethanimidamide is CN(C)/C=N/c1nn(-c2ccccc2)c(Cl)c1C=O.
What is the InChIKey of N'-(5-chloro-4-formyl-1-phenylpyrazol-3-yl)-N,N-dimethylmethanimidamide?
The InChIKey is NBIMVXABGTVKSG-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H13ClN4O/c1-17(2)9-15-13-11(8-19)12(14)18(16-13)10-6-4-3-5-7-10/h3-9H,1-2H3/b15-9+.
What are the key properties of N'-(5-chloro-4-formyl-1-phenylpyrazol-3-yl)-N,N-dimethylmethanimidamide?
N'-(5-chloro-4-formyl-1-phenylpyrazol-3-yl)-N,N-dimethylmethanimidamide has a molecular weight of 276.73 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-4-formyl-1-phenylpyrazol-3-yl)-N,N-dimethylmethanimidamide is sourced from PubChem (CID 3046498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).