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

C12H20ClN3O2 — CID 113450199

IUPAC1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
SMILESCOC1(CNCc2c(Cl)c(C)nn2C)CCOC1
InChIInChI=1S/C12H20ClN3O2/c1-9-11(13)10(16(2)15-9)6-14-7-12(17-3)4-5-18-8-12/h14H,4-8H2,1-3H3
InChIKeyFYULNKPIQVJVON-UHFFFAOYSA-N
MW273.76 g/mol
LogP1.28
Rot. Bonds5

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

1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine (PubChem CID 113450199) has the molecular formula C12H20ClN3O2 and a molecular weight of 273.76 g/mol. Its IUPAC name is 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
PubChem CID113450199
Molecular FormulaC12H20ClN3O2
Molecular Weight273.76 g/mol
Exact Mass273.12
IUPAC Name1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
SMILESCOC1(CNCc2c(Cl)c(C)nn2C)CCOC1
InChIInChI=1S/C12H20ClN3O2/c1-9-11(13)10(16(2)15-9)6-14-7-12(17-3)4-5-18-8-12/h14H,4-8H2,1-3H3
InChIKeyFYULNKPIQVJVON-UHFFFAOYSA-N
XLogP1.28
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 104760798
1-(5-methoxy-1,3-dimethylpyrazol-4-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 104704877
N-[(3-methoxyoxolan-3-yl)methyl]-1-(2-methyltetrazol-5-yl)methanamine
CID 107042678
1-(1,5-dimethylpyrazol-4-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 113443313
N-[(3-methoxyoxolan-3-yl)methyl]-1-(4-trimethylsilylphenyl)methanamine
CID 103438062
4-amino-N-[(3-methoxyoxolan-3-yl)methyl]-1,3-dimethylpyrazole-5-carboxamide
CID 104758350
1-(3-chloro-2-fluorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 104704871
1-(2-ethyl-1,2,4-triazol-3-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 104760674
5-[[3-(bromomethyl)oxolan-3-yl]methyl]-4-chloro-1,3-dimethylpyrazole
CID 66042437
N-[(3-methoxyoxolan-3-yl)methyl]-1-(1H-pyrrol-3-yl)methanamine
CID 104704966
1-[1-(difluoromethyl)imidazol-2-yl]-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 104704912
1-(4-bromo-3-chlorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 103581860

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine?
The IUPAC name of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine (CID 113450199) is 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine?
The canonical SMILES for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine is COC1(CNCc2c(Cl)c(C)nn2C)CCOC1.
What is the InChIKey of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine?
The InChIKey is FYULNKPIQVJVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O2/c1-9-11(13)10(16(2)15-9)6-14-7-12(17-3)4-5-18-8-12/h14H,4-8H2,1-3H3.
What are the key properties of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine?
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine has a molecular weight of 273.76 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine is sourced from PubChem (CID 113450199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).