[1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine

C14H18ClN3O — CID 43647581

IUPAC[1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
SMILESCOc1ccc(Cl)cc1Cn1nc(C)c(CN)c1C
InChIInChI=1S/C14H18ClN3O/c1-9-13(7-16)10(2)18(17-9)8-11-6-12(15)4-5-14(11)19-3/h4-6H,7-8,16H2,1-3H3
InChIKeyIGTSDAKAWRJZER-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.67
Rot. Bonds4

About [1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine

[1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine (PubChem CID 43647581) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is [1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
PubChem CID43647581
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name[1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
SMILESCOc1ccc(Cl)cc1Cn1nc(C)c(CN)c1C
InChIInChI=1S/C14H18ClN3O/c1-9-13(7-16)10(2)18(17-9)8-11-6-12(15)4-5-14(11)19-3/h4-6H,7-8,16H2,1-3H3
InChIKeyIGTSDAKAWRJZER-UHFFFAOYSA-N
XLogP2.67
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanol
CID 43647441
1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde
CID 43647283
4-(chloromethyl)-1-[(2,5-dichlorophenyl)methyl]-3,5-dimethylpyrazole
CID 65318538
1-[(5-chloro-2-methoxyphenyl)methyl]-4,5-dimethylimidazole
CID 115624836
[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 43647471
2-[1-[(5-formyl-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 23005855
2-[1-[(4-methoxy-3-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanamine
CID 95475709
[1-[(3-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 102856719
[1-[(2-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 62728744
[1-(3-chloro-4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]methanamine
CID 82091856
[4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-2-methoxyphenyl]methanamine
CID 106785930
1-[(5-chloro-2-fluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole
CID 103051638

Frequently Asked Questions

What is the IUPAC name of [1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine?
The IUPAC name of [1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine (CID 43647581) is [1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine.
What is the SMILES notation for [1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine?
The canonical SMILES for [1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine is COc1ccc(Cl)cc1Cn1nc(C)c(CN)c1C.
What is the InChIKey of [1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine?
The InChIKey is IGTSDAKAWRJZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-9-13(7-16)10(2)18(17-9)8-11-6-12(15)4-5-14(11)19-3/h4-6H,7-8,16H2,1-3H3.
What are the key properties of [1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine?
[1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine has a molecular weight of 279.77 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine is sourced from PubChem (CID 43647581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).