N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-fluoroaniline

C12H13ClFN3 — CID 115584977

IUPACN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-fluoroaniline
SMILESCc1nn(C)c(Cl)c1CNc1cccc(F)c1
InChIInChI=1S/C12H13ClFN3/c1-8-11(12(13)17(2)16-8)7-15-10-5-3-4-9(14)6-10/h3-6,15H,7H2,1-2H3
InChIKeyQVYYELSJNVEJMZ-UHFFFAOYSA-N
MW253.71 g/mol
LogP3.13
Rot. Bonds3

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

N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-fluoroaniline (PubChem CID 115584977) has the molecular formula C12H13ClFN3 and a molecular weight of 253.71 g/mol. Its IUPAC name is N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-fluoroaniline.

Molecular Properties

Compound NameN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-fluoroaniline
PubChem CID115584977
Molecular FormulaC12H13ClFN3
Molecular Weight253.71 g/mol
Exact Mass253.08
IUPAC NameN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-fluoroaniline
SMILESCc1nn(C)c(Cl)c1CNc1cccc(F)c1
InChIInChI=1S/C12H13ClFN3/c1-8-11(12(13)17(2)16-8)7-15-10-5-3-4-9(14)6-10/h3-6,15H,7H2,1-2H3
InChIKeyQVYYELSJNVEJMZ-UHFFFAOYSA-N
XLogP3.13
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)aniline
CID 115743352
3-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-5-fluoroaniline
CID 103818410
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 115884776
3-bromo-4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]aniline
CID 113359155
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methylsulfanylaniline
CID 115585074
4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxyaniline
CID 107268146
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5-dimethoxyaniline
CID 115585039
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]pyridin-2-amine
CID 115585005
3-ethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 28618675
3,5-dichloro-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 103579798
2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]pyrazol-1-yl]ethanol
CID 110928879
4-chloro-N-(3-fluorophenyl)-1,3-dimethylpyrazole-5-carboxamide
CID 4615060

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-fluoroaniline?
The IUPAC name of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-fluoroaniline (CID 115584977) is N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-fluoroaniline.
What is the SMILES notation for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-fluoroaniline?
The canonical SMILES for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-fluoroaniline is Cc1nn(C)c(Cl)c1CNc1cccc(F)c1.
What is the InChIKey of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-fluoroaniline?
The InChIKey is QVYYELSJNVEJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3/c1-8-11(12(13)17(2)16-8)7-15-10-5-3-4-9(14)6-10/h3-6,15H,7H2,1-2H3.
What are the key properties of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-fluoroaniline?
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-fluoroaniline has a molecular weight of 253.71 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-fluoroaniline is sourced from PubChem (CID 115584977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).