2-(aminomethyl)-1-(4-chloro-1-propylpyrazol-5-yl)-3-methylbutan-1-one

C12H20ClN3O — CID 114669398

IUPAC2-(aminomethyl)-1-(4-chloro-1-propylpyrazol-5-yl)-3-methylbutan-1-one
SMILESCCCn1ncc(Cl)c1C(=O)C(CN)C(C)C
InChIInChI=1S/C12H20ClN3O/c1-4-5-16-11(10(13)7-15-16)12(17)9(6-14)8(2)3/h7-9H,4-6,14H2,1-3H3
InChIKeyJHXSYLDYGLIPIA-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.36
Rot. Bonds6

About 2-(aminomethyl)-1-(4-chloro-1-propylpyrazol-5-yl)-3-methylbutan-1-one

2-(aminomethyl)-1-(4-chloro-1-propylpyrazol-5-yl)-3-methylbutan-1-one (PubChem CID 114669398) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 2-(aminomethyl)-1-(4-chloro-1-propylpyrazol-5-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-(4-chloro-1-propylpyrazol-5-yl)-3-methylbutan-1-one
PubChem CID114669398
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name2-(aminomethyl)-1-(4-chloro-1-propylpyrazol-5-yl)-3-methylbutan-1-one
SMILESCCCn1ncc(Cl)c1C(=O)C(CN)C(C)C
InChIInChI=1S/C12H20ClN3O/c1-4-5-16-11(10(13)7-15-16)12(17)9(6-14)8(2)3/h7-9H,4-6,14H2,1-3H3
InChIKeyJHXSYLDYGLIPIA-UHFFFAOYSA-N
XLogP2.36
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-1-(4-chloro-1-propylpyrazol-5-yl)-2-methylpentan-1-one
CID 114671285
3-amino-1-(4-chloro-1-propylpyrazol-5-yl)propan-1-one
CID 114668210
1-(4-chloro-1-propylpyrazol-5-yl)-2-(2-methylpropylsulfanyl)ethanone
CID 114640482
1-(4-chloro-1-propylpyrazol-5-yl)-2-methoxypentan-1-one
CID 114642546
1-(4-chloro-1-propylpyrazol-5-yl)butan-1-one
CID 114639264
2-(aminomethyl)-1-(4-chloro-1-ethylpyrazol-5-yl)pentan-1-one
CID 114669423
4-amino-1-(4-chloro-1-ethylpyrazol-5-yl)-2-methylbutan-1-one
CID 114670411
6-amino-1-(4-chloro-1-propylpyrazol-5-yl)hexan-1-one
CID 114668173
3-amino-1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylbutan-1-one
CID 114671235
6-amino-1-(4-chloro-1-propylpyrazol-5-yl)-4-ethylhexan-1-one
CID 114669598
2-amino-1-(4-chloro-1-propylpyrazol-5-yl)-2-methylpentan-1-one
CID 114668567
1-(4-chloro-1-propylpyrazol-5-yl)-4-methoxy-3-methylbutan-1-one
CID 105131020

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-(4-chloro-1-propylpyrazol-5-yl)-3-methylbutan-1-one?
The IUPAC name of 2-(aminomethyl)-1-(4-chloro-1-propylpyrazol-5-yl)-3-methylbutan-1-one (CID 114669398) is 2-(aminomethyl)-1-(4-chloro-1-propylpyrazol-5-yl)-3-methylbutan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-(4-chloro-1-propylpyrazol-5-yl)-3-methylbutan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-(4-chloro-1-propylpyrazol-5-yl)-3-methylbutan-1-one is CCCn1ncc(Cl)c1C(=O)C(CN)C(C)C.
What is the InChIKey of 2-(aminomethyl)-1-(4-chloro-1-propylpyrazol-5-yl)-3-methylbutan-1-one?
The InChIKey is JHXSYLDYGLIPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-4-5-16-11(10(13)7-15-16)12(17)9(6-14)8(2)3/h7-9H,4-6,14H2,1-3H3.
What are the key properties of 2-(aminomethyl)-1-(4-chloro-1-propylpyrazol-5-yl)-3-methylbutan-1-one?
2-(aminomethyl)-1-(4-chloro-1-propylpyrazol-5-yl)-3-methylbutan-1-one has a molecular weight of 257.76 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-(4-chloro-1-propylpyrazol-5-yl)-3-methylbutan-1-one is sourced from PubChem (CID 114669398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).