4-fluoro-3-methoxy-N-methyl-5-(1H-pyrazol-4-ylmethyl)aniline

C12H14FN3O — CID 91209344

IUPAC4-fluoro-3-methoxy-N-methyl-5-(1H-pyrazol-4-ylmethyl)aniline
SMILESCNc1cc(Cc2cn[nH]c2)c(F)c(OC)c1
InChIInChI=1S/C12H14FN3O/c1-14-10-4-9(3-8-6-15-16-7-8)12(13)11(5-10)17-2/h4-7,14H,3H2,1-2H3,(H,15,16)
InChIKeyPHKQKPKGIPDPBW-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.19
Rot. Bonds4

About 4-fluoro-3-methoxy-N-methyl-5-(1H-pyrazol-4-ylmethyl)aniline

4-fluoro-3-methoxy-N-methyl-5-(1H-pyrazol-4-ylmethyl)aniline (PubChem CID 91209344) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 4-fluoro-3-methoxy-N-methyl-5-(1H-pyrazol-4-ylmethyl)aniline.

Molecular Properties

Compound Name4-fluoro-3-methoxy-N-methyl-5-(1H-pyrazol-4-ylmethyl)aniline
PubChem CID91209344
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name4-fluoro-3-methoxy-N-methyl-5-(1H-pyrazol-4-ylmethyl)aniline
SMILESCNc1cc(Cc2cn[nH]c2)c(F)c(OC)c1
InChIInChI=1S/C12H14FN3O/c1-14-10-4-9(3-8-6-15-16-7-8)12(13)11(5-10)17-2/h4-7,14H,3H2,1-2H3,(H,15,16)
InChIKeyPHKQKPKGIPDPBW-UHFFFAOYSA-N
XLogP2.19
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]piperazine
CID 117209864
1-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-diazepane
CID 142601341
3-Anisylpyrazole
CID 17972319
2-fluoro-5-methoxy-4-(1H-pyrazol-4-yl)aniline
CID 58310916
3-butan-2-yloxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
CID 68721176
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(trifluoromethoxy)aniline
CID 68721540
3-pentan-3-yloxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
CID 68721779
3-phenoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
CID 68722366
3-methoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
CID 68722415
3-(2-methylbutoxy)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
CID 68722441
3-pentan-2-yloxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
CID 68723102
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(difluoromethoxy)aniline
CID 68723799

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methoxy-N-methyl-5-(1H-pyrazol-4-ylmethyl)aniline?
The IUPAC name of 4-fluoro-3-methoxy-N-methyl-5-(1H-pyrazol-4-ylmethyl)aniline (CID 91209344) is 4-fluoro-3-methoxy-N-methyl-5-(1H-pyrazol-4-ylmethyl)aniline.
What is the SMILES notation for 4-fluoro-3-methoxy-N-methyl-5-(1H-pyrazol-4-ylmethyl)aniline?
The canonical SMILES for 4-fluoro-3-methoxy-N-methyl-5-(1H-pyrazol-4-ylmethyl)aniline is CNc1cc(Cc2cn[nH]c2)c(F)c(OC)c1.
What is the InChIKey of 4-fluoro-3-methoxy-N-methyl-5-(1H-pyrazol-4-ylmethyl)aniline?
The InChIKey is PHKQKPKGIPDPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-14-10-4-9(3-8-6-15-16-7-8)12(13)11(5-10)17-2/h4-7,14H,3H2,1-2H3,(H,15,16).
What are the key properties of 4-fluoro-3-methoxy-N-methyl-5-(1H-pyrazol-4-ylmethyl)aniline?
4-fluoro-3-methoxy-N-methyl-5-(1H-pyrazol-4-ylmethyl)aniline has a molecular weight of 235.26 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methoxy-N-methyl-5-(1H-pyrazol-4-ylmethyl)aniline is sourced from PubChem (CID 91209344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).