1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(oxan-2-yl)butan-2-amine

C16H28ClN3O — CID 104996517

IUPAC1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(oxan-2-yl)butan-2-amine
SMILESCCNC(CCC1CCCCO1)Cc1c(Cl)c(C)nn1C
InChIInChI=1S/C16H28ClN3O/c1-4-18-13(8-9-14-7-5-6-10-21-14)11-15-16(17)12(2)19-20(15)3/h13-14,18H,4-11H2,1-3H3
InChIKeyWMCIWPFZXTXASC-UHFFFAOYSA-N
MW313.87 g/mol
LogP3.25
Rot. Bonds7

About 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(oxan-2-yl)butan-2-amine

1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(oxan-2-yl)butan-2-amine (PubChem CID 104996517) has the molecular formula C16H28ClN3O and a molecular weight of 313.87 g/mol. Its IUPAC name is 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(oxan-2-yl)butan-2-amine.

Molecular Properties

Compound Name1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(oxan-2-yl)butan-2-amine
PubChem CID104996517
Molecular FormulaC16H28ClN3O
Molecular Weight313.87 g/mol
Exact Mass313.19
IUPAC Name1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(oxan-2-yl)butan-2-amine
SMILESCCNC(CCC1CCCCO1)Cc1c(Cl)c(C)nn1C
InChIInChI=1S/C16H28ClN3O/c1-4-18-13(8-9-14-7-5-6-10-21-14)11-15-16(17)12(2)19-20(15)3/h13-14,18H,4-11H2,1-3H3
InChIKeyWMCIWPFZXTXASC-UHFFFAOYSA-N
XLogP3.25
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-1-(3-ethyl-1-methylpyrazol-5-yl)-4-(oxan-2-yl)butan-2-amine
CID 104998968
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-4-(oxan-2-yl)butan-2-amine
CID 105035142
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-propoxybutan-2-amine
CID 105158790
1-(3-chloro-4-pyridinyl)-N-ethyl-4-(oxan-2-yl)butan-2-amine
CID 115984984
N-ethyl-1-(2-methylphenyl)-4-(oxan-2-yl)butan-2-amine
CID 63950955
N-ethyl-4-(oxan-2-yl)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine
CID 104999479
N-ethyl-3-(oxolan-2-yl)-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine
CID 105156786
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103148510
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(oxan-2-yl)butan-2-ol
CID 115814532
N-ethyl-1-(4-fluoro-2-methylphenyl)-4-(oxan-2-yl)butan-2-amine
CID 105050949
N-ethyl-4-(oxolan-2-yl)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 105002996
1-(2,6-dimethylphenyl)-N-ethyl-4-(oxolan-2-yl)butan-2-amine
CID 105024443

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(oxan-2-yl)butan-2-amine?
The IUPAC name of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(oxan-2-yl)butan-2-amine (CID 104996517) is 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(oxan-2-yl)butan-2-amine.
What is the SMILES notation for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(oxan-2-yl)butan-2-amine?
The canonical SMILES for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(oxan-2-yl)butan-2-amine is CCNC(CCC1CCCCO1)Cc1c(Cl)c(C)nn1C.
What is the InChIKey of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(oxan-2-yl)butan-2-amine?
The InChIKey is WMCIWPFZXTXASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClN3O/c1-4-18-13(8-9-14-7-5-6-10-21-14)11-15-16(17)12(2)19-20(15)3/h13-14,18H,4-11H2,1-3H3.
What are the key properties of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(oxan-2-yl)butan-2-amine?
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(oxan-2-yl)butan-2-amine has a molecular weight of 313.87 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(oxan-2-yl)butan-2-amine is sourced from PubChem (CID 104996517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).