N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,3,4,5,6-pentafluoroaniline

C12H9ClF5N3 — CID 115564330

IUPACN-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,3,4,5,6-pentafluoroaniline
SMILESCc1nn(C)c(CNc2c(F)c(F)c(F)c(F)c2F)c1Cl
InChIInChI=1S/C12H9ClF5N3/c1-4-6(13)5(21(2)20-4)3-19-12-10(17)8(15)7(14)9(16)11(12)18/h19H,3H2,1-2H3
InChIKeyWKZONJOAFBSEJN-UHFFFAOYSA-N
MW325.67 g/mol
LogP3.69
Rot. Bonds3

About N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,3,4,5,6-pentafluoroaniline

N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,3,4,5,6-pentafluoroaniline (PubChem CID 115564330) has the molecular formula C12H9ClF5N3 and a molecular weight of 325.67 g/mol. Its IUPAC name is N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,3,4,5,6-pentafluoroaniline.

Molecular Properties

Compound NameN-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,3,4,5,6-pentafluoroaniline
PubChem CID115564330
Molecular FormulaC12H9ClF5N3
Molecular Weight325.67 g/mol
Exact Mass325.04
IUPAC NameN-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,3,4,5,6-pentafluoroaniline
SMILESCc1nn(C)c(CNc2c(F)c(F)c(F)c(F)c2F)c1Cl
InChIInChI=1S/C12H9ClF5N3/c1-4-6(13)5(21(2)20-4)3-19-12-10(17)8(15)7(14)9(16)11(12)18/h19H,3H2,1-2H3
InChIKeyWKZONJOAFBSEJN-UHFFFAOYSA-N
XLogP3.69
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.67
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1,1-dimethylhydrazine
CID 83014675
4-chloro-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2-dimethylbutan-1-amine
CID 106140381
N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]morpholin-4-amine
CID 83021928
N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,5-dimethylpyrrol-1-amine
CID 79100007
(1R)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347811
3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylamino]-3-methylpentan-1-ol
CID 106175751
4-chloro-5-(3-chloro-2,2-dimethylpropyl)-1,3-dimethylpyrazole
CID 66060387
6-bromo-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]naphthalen-2-amine
CID 81266615
4-chloro-5-fluoro-1,3-dimethylpyrazole
CID 170913532
O-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]hydroxylamine
CID 79427033
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-[(2,3,5,6-tetrafluoro-4-propylphenyl)methyl]acetamide
CID 139660156
2-[[(4-chloro-1,3-dimethylpyrazol-5-yl)methylamino]methyl]-2-ethylbutan-1-ol
CID 106256469

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,3,4,5,6-pentafluoroaniline?
The IUPAC name of N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,3,4,5,6-pentafluoroaniline (CID 115564330) is N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,3,4,5,6-pentafluoroaniline.
What is the SMILES notation for N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,3,4,5,6-pentafluoroaniline?
The canonical SMILES for N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,3,4,5,6-pentafluoroaniline is Cc1nn(C)c(CNc2c(F)c(F)c(F)c(F)c2F)c1Cl.
What is the InChIKey of N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,3,4,5,6-pentafluoroaniline?
The InChIKey is WKZONJOAFBSEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF5N3/c1-4-6(13)5(21(2)20-4)3-19-12-10(17)8(15)7(14)9(16)11(12)18/h19H,3H2,1-2H3.
What are the key properties of N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,3,4,5,6-pentafluoroaniline?
N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,3,4,5,6-pentafluoroaniline has a molecular weight of 325.67 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,3,4,5,6-pentafluoroaniline is sourced from PubChem (CID 115564330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).