3-amino-1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylbutan-1-one

C11H18ClN3O2 — CID 114671235

IUPAC3-amino-1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylbutan-1-one
SMILESCOCCn1ncc(Cl)c1C(=O)C(C)C(C)N
InChIInChI=1S/C11H18ClN3O2/c1-7(8(2)13)11(16)10-9(12)6-14-15(10)4-5-17-3/h6-8H,4-5,13H2,1-3H3
InChIKeyVCNGWIHNFFCFJD-UHFFFAOYSA-N
MW259.74 g/mol
LogP1.35
Rot. Bonds6

About 3-amino-1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylbutan-1-one

3-amino-1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylbutan-1-one (PubChem CID 114671235) has the molecular formula C11H18ClN3O2 and a molecular weight of 259.74 g/mol. Its IUPAC name is 3-amino-1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name3-amino-1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylbutan-1-one
PubChem CID114671235
Molecular FormulaC11H18ClN3O2
Molecular Weight259.74 g/mol
Exact Mass259.11
IUPAC Name3-amino-1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylbutan-1-one
SMILESCOCCn1ncc(Cl)c1C(=O)C(C)C(C)N
InChIInChI=1S/C11H18ClN3O2/c1-7(8(2)13)11(16)10-9(12)6-14-15(10)4-5-17-3/h6-8H,4-5,13H2,1-3H3
InChIKeyVCNGWIHNFFCFJD-UHFFFAOYSA-N
XLogP1.35
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanone
CID 114641389
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-hydroxy-3,3-dimethylbutan-1-one
CID 103456331
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylbutan-1-one
CID 114639108
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylpentan-1-one
CID 115815222
(1-aminocyclopropyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 114669526
2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]propan-1-one
CID 114668272
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-methoxy-2-methylpropan-1-one
CID 114641356
2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-4-methoxybutan-1-one
CID 114669074
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpropan-1-ol
CID 114634657
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]decan-1-one
CID 115815131
(2-amino-4-methoxyphenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 114670767
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2-chloro-3-methylphenyl)methanone
CID 115815257

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylbutan-1-one?
The IUPAC name of 3-amino-1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylbutan-1-one (CID 114671235) is 3-amino-1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylbutan-1-one.
What is the SMILES notation for 3-amino-1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylbutan-1-one?
The canonical SMILES for 3-amino-1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylbutan-1-one is COCCn1ncc(Cl)c1C(=O)C(C)C(C)N.
What is the InChIKey of 3-amino-1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylbutan-1-one?
The InChIKey is VCNGWIHNFFCFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O2/c1-7(8(2)13)11(16)10-9(12)6-14-15(10)4-5-17-3/h6-8H,4-5,13H2,1-3H3.
What are the key properties of 3-amino-1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylbutan-1-one?
3-amino-1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylbutan-1-one has a molecular weight of 259.74 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylbutan-1-one is sourced from PubChem (CID 114671235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).