N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2,6-difluoro-3-methylaniline

C15H18ClF2N3 — CID 82801684

IUPACN-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2,6-difluoro-3-methylaniline
SMILESCCc1nn(CC)c(CNc2c(F)ccc(C)c2F)c1Cl
InChIInChI=1S/C15H18ClF2N3/c1-4-11-13(16)12(21(5-2)20-11)8-19-15-10(17)7-6-9(3)14(15)18/h6-7,19H,4-5,8H2,1-3H3
InChIKeyUUROGMGMRSRMML-UHFFFAOYSA-N
MW313.78 g/mol
LogP4.32
Rot. Bonds5

About N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2,6-difluoro-3-methylaniline

N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2,6-difluoro-3-methylaniline (PubChem CID 82801684) has the molecular formula C15H18ClF2N3 and a molecular weight of 313.78 g/mol. Its IUPAC name is N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2,6-difluoro-3-methylaniline.

Molecular Properties

Compound NameN-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2,6-difluoro-3-methylaniline
PubChem CID82801684
Molecular FormulaC15H18ClF2N3
Molecular Weight313.78 g/mol
Exact Mass313.12
IUPAC NameN-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2,6-difluoro-3-methylaniline
SMILESCCc1nn(CC)c(CNc2c(F)ccc(C)c2F)c1Cl
InChIInChI=1S/C15H18ClF2N3/c1-4-11-13(16)12(21(5-2)20-11)8-19-15-10(17)7-6-9(3)14(15)18/h6-7,19H,4-5,8H2,1-3H3
InChIKeyUUROGMGMRSRMML-UHFFFAOYSA-N
XLogP4.32
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-4,6-difluoroaniline
CID 83073224
(1R)-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-1-(2-fluorophenyl)ethanamine
CID 81375350
N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-1-(3-methyl-4-pyridinyl)methanamine
CID 114699833
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(2,3-difluorophenyl)ethanone
CID 115778565
N-[(5-chloro-2-fluorophenyl)methyl]-2,6-difluoro-3-methylaniline
CID 114842579
N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 106104808
N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine
CID 106046742
5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile
CID 82693849
3-bromo-4-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile
CID 107789985
4-chloro-5-[(2,5-dimethylphenoxy)methyl]-1,3-diethylpyrazole
CID 81005789
3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 113293882
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(2-fluoro-4-methylphenyl)ethanone
CID 115778645

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2,6-difluoro-3-methylaniline?
The IUPAC name of N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2,6-difluoro-3-methylaniline (CID 82801684) is N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2,6-difluoro-3-methylaniline.
What is the SMILES notation for N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2,6-difluoro-3-methylaniline?
The canonical SMILES for N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2,6-difluoro-3-methylaniline is CCc1nn(CC)c(CNc2c(F)ccc(C)c2F)c1Cl.
What is the InChIKey of N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2,6-difluoro-3-methylaniline?
The InChIKey is UUROGMGMRSRMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF2N3/c1-4-11-13(16)12(21(5-2)20-11)8-19-15-10(17)7-6-9(3)14(15)18/h6-7,19H,4-5,8H2,1-3H3.
What are the key properties of N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2,6-difluoro-3-methylaniline?
N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2,6-difluoro-3-methylaniline has a molecular weight of 313.78 g/mol, XLogP of 4.32, 5 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-diethylpyrazol-5-yl)methyl]-2,6-difluoro-3-methylaniline is sourced from PubChem (CID 82801684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).