1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-amine

C12H22ClN3O — CID 79616081

IUPAC1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-amine
SMILESCCc1nn(CC)c(CC(N)C(C)OC)c1Cl
InChIInChI=1S/C12H22ClN3O/c1-5-10-12(13)11(16(6-2)15-10)7-9(14)8(3)17-4/h8-9H,5-7,14H2,1-4H3
InChIKeyKTPDLVBXRAUGRM-UHFFFAOYSA-N
MW259.78 g/mol
LogP2.02
Rot. Bonds6

About 1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-amine

1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-amine (PubChem CID 79616081) has the molecular formula C12H22ClN3O and a molecular weight of 259.78 g/mol. Its IUPAC name is 1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-amine.

Molecular Properties

Compound Name1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-amine
PubChem CID79616081
Molecular FormulaC12H22ClN3O
Molecular Weight259.78 g/mol
Exact Mass259.15
IUPAC Name1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-amine
SMILESCCc1nn(CC)c(CC(N)C(C)OC)c1Cl
InChIInChI=1S/C12H22ClN3O/c1-5-10-12(13)11(16(6-2)15-10)7-9(14)8(3)17-4/h8-9H,5-7,14H2,1-4H3
InChIKeyKTPDLVBXRAUGRM-UHFFFAOYSA-N
XLogP2.02
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chloro-1,3-diethylpyrazol-5-yl)-1,1-diethoxypropan-2-amine
CID 79496363
1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methylsulfonylbutan-2-amine
CID 105001433
[3-(4-chloro-1,3-diethylpyrazol-5-yl)-1,1-dimethoxypropan-2-yl]hydrazine
CID 105246172
3-(4-chloro-1,3-diethylpyrazol-5-yl)-1,1-dimethoxy-N-methylpropan-2-amine
CID 79492035
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3,5-dichlorophenyl)ethanamine
CID 105001430
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxybutan-2-amine
CID 79616432
1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-N,3-N,3-trimethylpentane-2,3-diamine
CID 79062885
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methoxybutan-2-amine
CID 79616317
1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methoxy-4-methylpentan-2-one
CID 116708338
1-(7-bicyclo[4.1.0]heptanyl)-2-(4-chloro-1,3-diethylpyrazol-5-yl)ethanamine
CID 105001490
1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103148099
4-chloro-5-[[1-(1-chloroethyl)cyclopropyl]methyl]-1,3-diethylpyrazole
CID 106798368

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-amine?
The IUPAC name of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-amine (CID 79616081) is 1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-amine.
What is the SMILES notation for 1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-amine?
The canonical SMILES for 1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-amine is CCc1nn(CC)c(CC(N)C(C)OC)c1Cl.
What is the InChIKey of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-amine?
The InChIKey is KTPDLVBXRAUGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3O/c1-5-10-12(13)11(16(6-2)15-10)7-9(14)8(3)17-4/h8-9H,5-7,14H2,1-4H3.
What are the key properties of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-amine?
1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-amine has a molecular weight of 259.78 g/mol, XLogP of 2.02, 6 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-diethylpyrazol-5-yl)-3-methoxybutan-2-amine is sourced from PubChem (CID 79616081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).