[1-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]pyrrolidin-3-yl]methanamine

C17H23ClN4O — CID 56718908

IUPAC[1-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]pyrrolidin-3-yl]methanamine
SMILESCc1nn(C)c(Oc2ccc(Cl)cc2)c1CN1CCC(CN)C1
InChIInChI=1S/C17H23ClN4O/c1-12-16(11-22-8-7-13(9-19)10-22)17(21(2)20-12)23-15-5-3-14(18)4-6-15/h3-6,13H,7-11,19H2,1-2H3
InChIKeySMBMHRUGLHRDFJ-UHFFFAOYSA-N
MW334.85 g/mol
LogP2.95
Rot. Bonds5

About [1-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]pyrrolidin-3-yl]methanamine

[1-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]pyrrolidin-3-yl]methanamine (PubChem CID 56718908) has the molecular formula C17H23ClN4O and a molecular weight of 334.85 g/mol. Its IUPAC name is [1-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]pyrrolidin-3-yl]methanamine
PubChem CID56718908
Molecular FormulaC17H23ClN4O
Molecular Weight334.85 g/mol
Exact Mass334.16
IUPAC Name[1-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]pyrrolidin-3-yl]methanamine
SMILESCc1nn(C)c(Oc2ccc(Cl)cc2)c1CN1CCC(CN)C1
InChIInChI=1S/C17H23ClN4O/c1-12-16(11-22-8-7-13(9-19)10-22)17(21(2)20-12)23-15-5-3-14(18)4-6-15/h3-6,13H,7-11,19H2,1-2H3
InChIKeySMBMHRUGLHRDFJ-UHFFFAOYSA-N
XLogP2.95
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]pyrrolidin-3-yl]methanamine?
The IUPAC name of [1-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]pyrrolidin-3-yl]methanamine (CID 56718908) is [1-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]pyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]pyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]pyrrolidin-3-yl]methanamine is Cc1nn(C)c(Oc2ccc(Cl)cc2)c1CN1CCC(CN)C1.
What is the InChIKey of [1-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]pyrrolidin-3-yl]methanamine?
The InChIKey is SMBMHRUGLHRDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O/c1-12-16(11-22-8-7-13(9-19)10-22)17(21(2)20-12)23-15-5-3-14(18)4-6-15/h3-6,13H,7-11,19H2,1-2H3.
What are the key properties of [1-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]pyrrolidin-3-yl]methanamine?
[1-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]pyrrolidin-3-yl]methanamine has a molecular weight of 334.85 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 56718908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).