N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine

C13H22ClN3O — CID 114119128

IUPACN-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine
SMILESCOC1CC(NCc2c(Cl)c(C)nn2C)C1(C)C
InChIInChI=1S/C13H22ClN3O/c1-8-12(14)9(17(4)16-8)7-15-10-6-11(18-5)13(10,2)3/h10-11,15H,6-7H2,1-5H3
InChIKeyXFOXIWAAILXREO-UHFFFAOYSA-N
MW271.79 g/mol
LogP2.29
Rot. Bonds4

About N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine

N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine (PubChem CID 114119128) has the molecular formula C13H22ClN3O and a molecular weight of 271.79 g/mol. Its IUPAC name is N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine
PubChem CID114119128
Molecular FormulaC13H22ClN3O
Molecular Weight271.79 g/mol
Exact Mass271.15
IUPAC NameN-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine
SMILESCOC1CC(NCc2c(Cl)c(C)nn2C)C1(C)C
InChIInChI=1S/C13H22ClN3O/c1-8-12(14)9(17(4)16-8)7-15-10-6-11(18-5)13(10,2)3/h10-11,15H,6-7H2,1-5H3
InChIKeyXFOXIWAAILXREO-UHFFFAOYSA-N
XLogP2.29
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine with MolForge

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Related Compounds

(2S)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-methoxy-4-methylpentan-2-amine
CID 95135544
1-(4-chloro-5-methyl-1H-pyrazol-3-yl)-N-{[1-(methoxymethyl)cyclobutyl]methyl}methanamine
CID 131935579
N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-methoxy-4-methylpentan-2-amine
CID 50973670
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(oxolan-3-ylmethyl)ethanamine
CID 55088662
N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-ethoxypropan-1-amine
CID 55088758
3-(4-Chloro-3,5-dimethylpyrazol-1-yl)-4,4-dimethylpentan-2-amine
CID 62128486
2-(4-Chloro-3,5-dimethylpyrazol-1-yl)-3,3-dimethylbutan-1-amine
CID 62129669
4-(4-Chloro-3,5-dimethylpyrazol-1-yl)-5,5-dimethylhexan-3-amine
CID 62129670
N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-methoxypropan-1-amine
CID 62564885
N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-propan-2-yloxypropan-1-amine
CID 62564887
N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3,3-dimethylbutan-1-amine
CID 62566222
N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-ethoxybutan-1-amine
CID 62566407

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine?
The IUPAC name of N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine (CID 114119128) is N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine.
What is the SMILES notation for N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine?
The canonical SMILES for N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine is COC1CC(NCc2c(Cl)c(C)nn2C)C1(C)C.
What is the InChIKey of N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine?
The InChIKey is XFOXIWAAILXREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O/c1-8-12(14)9(17(4)16-8)7-15-10-6-11(18-5)13(10,2)3/h10-11,15H,6-7H2,1-5H3.
What are the key properties of N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine?
N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine has a molecular weight of 271.79 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine is sourced from PubChem (CID 114119128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).