5-N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-dimethylpyrazole-4,5-diamine

C13H17ClN4O — CID 103291777

IUPAC5-N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-dimethylpyrazole-4,5-diamine
SMILESCOc1cccc(Cl)c1CNc1c(N)c(C)nn1C
InChIInChI=1S/C13H17ClN4O/c1-8-12(15)13(18(2)17-8)16-7-9-10(14)5-4-6-11(9)19-3/h4-6,16H,7,15H2,1-3H3
InChIKeyNDGQLSNXEHTRTI-UHFFFAOYSA-N
MW280.76 g/mol
LogP2.58
Rot. Bonds4

About 5-N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-dimethylpyrazole-4,5-diamine

5-N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-dimethylpyrazole-4,5-diamine (PubChem CID 103291777) has the molecular formula C13H17ClN4O and a molecular weight of 280.76 g/mol. Its IUPAC name is 5-N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-dimethylpyrazole-4,5-diamine.

Molecular Properties

Compound Name5-N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-dimethylpyrazole-4,5-diamine
PubChem CID103291777
Molecular FormulaC13H17ClN4O
Molecular Weight280.76 g/mol
Exact Mass280.11
IUPAC Name5-N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-dimethylpyrazole-4,5-diamine
SMILESCOc1cccc(Cl)c1CNc1c(N)c(C)nn1C
InChIInChI=1S/C13H17ClN4O/c1-8-12(15)13(18(2)17-8)16-7-9-10(14)5-4-6-11(9)19-3/h4-6,16H,7,15H2,1-3H3
InChIKeyNDGQLSNXEHTRTI-UHFFFAOYSA-N
XLogP2.58
TPSA65.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-[(2-chloro-6-methoxyphenyl)methyl]-3-ethyl-1-methylpyrazole-4,5-diamine
CID 103291780
N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-dimethylpyrazol-4-amine
CID 104954500
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chloro-6-methoxyphenyl)methanamine
CID 103292258
5-N-[(3-chlorophenyl)methyl]-1,3-dimethylpyrazole-4,5-diamine
CID 62537746
2-(2-chloro-6-methoxyphenyl)-N-(2,4,5-trimethylpyrazol-3-yl)acetamide
CID 75507798
N-[(2-chloro-6-methoxyphenyl)methyl]-3-methylpyrazin-2-amine
CID 103292832
5-N-(2,6-dichlorophenyl)-1,3-dimethylpyrazole-4,5-diamine
CID 65469847
6-N-[(2-chloro-6-methoxyphenyl)methyl]-2-N-methylpyridine-2,6-diamine
CID 103293605
5-N-[(2-chloro-6-methoxyphenyl)methyl]-4-methylsulfanyl-1,2-thiazole-3,5-diamine
CID 103366044
3-N-[(2-chloro-6-methoxyphenyl)methyl]-4-methylbenzene-1,3-diamine
CID 103291779
4-N-[(2-chloro-6-methoxyphenyl)methyl]-5-methylpyrimidine-2,4-diamine
CID 103293639
5-N-[(2-chloro-6-methoxyphenyl)methyl]-1,2-thiazole-3,5-diamine
CID 103366048

Frequently Asked Questions

What is the IUPAC name of 5-N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-dimethylpyrazole-4,5-diamine?
The IUPAC name of 5-N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-dimethylpyrazole-4,5-diamine (CID 103291777) is 5-N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-dimethylpyrazole-4,5-diamine.
What is the SMILES notation for 5-N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-dimethylpyrazole-4,5-diamine?
The canonical SMILES for 5-N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-dimethylpyrazole-4,5-diamine is COc1cccc(Cl)c1CNc1c(N)c(C)nn1C.
What is the InChIKey of 5-N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-dimethylpyrazole-4,5-diamine?
The InChIKey is NDGQLSNXEHTRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O/c1-8-12(15)13(18(2)17-8)16-7-9-10(14)5-4-6-11(9)19-3/h4-6,16H,7,15H2,1-3H3.
What are the key properties of 5-N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-dimethylpyrazole-4,5-diamine?
5-N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-dimethylpyrazole-4,5-diamine has a molecular weight of 280.76 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-dimethylpyrazole-4,5-diamine is sourced from PubChem (CID 103291777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).