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

C14H18ClN3O2 — CID 115585039

IUPACN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5-dimethoxyaniline
SMILESCOc1cc(NCc2c(C)nn(C)c2Cl)cc(OC)c1
InChIInChI=1S/C14H18ClN3O2/c1-9-13(14(15)18(2)17-9)8-16-10-5-11(19-3)7-12(6-10)20-4/h5-7,16H,8H2,1-4H3
InChIKeyBHPYAPCKXCTPGQ-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.01
Rot. Bonds5

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

N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5-dimethoxyaniline (PubChem CID 115585039) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5-dimethoxyaniline.

Molecular Properties

Compound NameN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5-dimethoxyaniline
PubChem CID115585039
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC NameN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5-dimethoxyaniline
SMILESCOc1cc(NCc2c(C)nn(C)c2Cl)cc(OC)c1
InChIInChI=1S/C14H18ClN3O2/c1-9-13(14(15)18(2)17-9)8-16-10-5-11(19-3)7-12(6-10)20-4/h5-7,16H,8H2,1-4H3
InChIKeyBHPYAPCKXCTPGQ-UHFFFAOYSA-N
XLogP3.01
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxyaniline
CID 107268146
3-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-5-fluoroaniline
CID 103818410
3,5-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline
CID 115909528
4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxy-5-methylaniline
CID 115884099
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]-3-fluoroaniline
CID 115584977
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methylsulfanylaniline
CID 115585074
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 115884776
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)aniline
CID 115743352
2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]pyrazol-1-yl]ethanol
CID 110928879
3-chloro-4-methoxy-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline
CID 115628881
3,5-dichloro-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 103579798

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5-dimethoxyaniline?
The IUPAC name of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5-dimethoxyaniline (CID 115585039) is N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5-dimethoxyaniline.
What is the SMILES notation for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5-dimethoxyaniline?
The canonical SMILES for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5-dimethoxyaniline is COc1cc(NCc2c(C)nn(C)c2Cl)cc(OC)c1.
What is the InChIKey of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5-dimethoxyaniline?
The InChIKey is BHPYAPCKXCTPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c1-9-13(14(15)18(2)17-9)8-16-10-5-11(19-3)7-12(6-10)20-4/h5-7,16H,8H2,1-4H3.
What are the key properties of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5-dimethoxyaniline?
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5-dimethoxyaniline has a molecular weight of 295.77 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5-dimethoxyaniline is sourced from PubChem (CID 115585039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).