2-[4-chloro-5-[methylamino(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine

C15H25ClN4O — CID 114652491

IUPAC2-[4-chloro-5-[methylamino(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
SMILESCNC(c1c(Cl)cnn1CCN(C)C)C1CC2CCC1O2
InChIInChI=1S/C15H25ClN4O/c1-17-14(11-8-10-4-5-13(11)21-10)15-12(16)9-18-20(15)7-6-19(2)3/h9-11,13-14,17H,4-8H2,1-3H3
InChIKeyUNKRENOHZJNMBU-UHFFFAOYSA-N
MW312.85 g/mol
LogP1.93
Rot. Bonds6

About 2-[4-chloro-5-[methylamino(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine

2-[4-chloro-5-[methylamino(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine (PubChem CID 114652491) has the molecular formula C15H25ClN4O and a molecular weight of 312.85 g/mol. Its IUPAC name is 2-[4-chloro-5-[methylamino(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-chloro-5-[methylamino(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
PubChem CID114652491
Molecular FormulaC15H25ClN4O
Molecular Weight312.85 g/mol
Exact Mass312.17
IUPAC Name2-[4-chloro-5-[methylamino(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
SMILESCNC(c1c(Cl)cnn1CCN(C)C)C1CC2CCC1O2
InChIInChI=1S/C15H25ClN4O/c1-17-14(11-8-10-4-5-13(11)21-10)15-12(16)9-18-20(15)7-6-19(2)3/h9-11,13-14,17H,4-8H2,1-3H3
InChIKeyUNKRENOHZJNMBU-UHFFFAOYSA-N
XLogP1.93
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.85
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanol
CID 114643672
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine
CID 114652496
2-[4-chloro-5-[methylamino-(2-methylcyclopropyl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 114655901
2-[5-[6-bicyclo[3.1.0]hexanyl(methylamino)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 105038986
2-[5-[amino(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine
CID 114652461
N-[[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-methylcyclopropyl)methyl]propan-1-amine
CID 114655933
2-[4-chloro-5-[methylamino-(4-methylthiomorpholin-3-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 106444904
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclohexyl-N-methylethanamine
CID 105038978
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopentylsulfanyl-N-methylethanamine
CID 114654108
2-[4-chloro-5-[methylamino-(1-methylcyclopentyl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 105039148
2-[5-[amino-(2-methylcyclopentyl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 107190913
3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-methylcyclopentan-1-amine
CID 114664092

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-[methylamino(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-chloro-5-[methylamino(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine (CID 114652491) is 2-[4-chloro-5-[methylamino(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-chloro-5-[methylamino(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-chloro-5-[methylamino(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine is CNC(c1c(Cl)cnn1CCN(C)C)C1CC2CCC1O2.
What is the InChIKey of 2-[4-chloro-5-[methylamino(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine?
The InChIKey is UNKRENOHZJNMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN4O/c1-17-14(11-8-10-4-5-13(11)21-10)15-12(16)9-18-20(15)7-6-19(2)3/h9-11,13-14,17H,4-8H2,1-3H3.
What are the key properties of 2-[4-chloro-5-[methylamino(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine?
2-[4-chloro-5-[methylamino(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 312.85 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-[methylamino(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 114652491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).