3-(aminomethyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-1-one

C12H20ClN3O — CID 114670481

IUPAC3-(aminomethyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-1-one
SMILESCCC(CN)CC(=O)c1c(Cl)cnn1C(C)C
InChIInChI=1S/C12H20ClN3O/c1-4-9(6-14)5-11(17)12-10(13)7-15-16(12)8(2)3/h7-9H,4-6,14H2,1-3H3
InChIKeyWHVLGAYCZKWPBD-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.68
Rot. Bonds6

About 3-(aminomethyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-1-one

3-(aminomethyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-1-one (PubChem CID 114670481) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 3-(aminomethyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-1-one
PubChem CID114670481
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name3-(aminomethyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-1-one
SMILESCCC(CN)CC(=O)c1c(Cl)cnn1C(C)C
InChIInChI=1S/C12H20ClN3O/c1-4-9(6-14)5-11(17)12-10(13)7-15-16(12)8(2)3/h7-9H,4-6,14H2,1-3H3
InChIKeyWHVLGAYCZKWPBD-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(aminomethyl)-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]pentan-1-one
CID 114670477
3-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)butan-1-one
CID 114671255
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)hexan-1-one
CID 115805024
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-hydroxybutan-1-one
CID 106677630
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)ethanone
CID 83876724
2-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-ethylbutan-1-one
CID 114670309
2-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)ethanone
CID 114668152
2-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-methylbutan-1-one
CID 114670189
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2-ethylfuran-3-yl)methanone
CID 114104117
4-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one
CID 114669252
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-phenylbutan-1-one
CID 115804834
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103214390

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-1-one?
The IUPAC name of 3-(aminomethyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-1-one (CID 114670481) is 3-(aminomethyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-1-one.
What is the SMILES notation for 3-(aminomethyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-1-one?
The canonical SMILES for 3-(aminomethyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-1-one is CCC(CN)CC(=O)c1c(Cl)cnn1C(C)C.
What is the InChIKey of 3-(aminomethyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-1-one?
The InChIKey is WHVLGAYCZKWPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-4-9(6-14)5-11(17)12-10(13)7-15-16(12)8(2)3/h7-9H,4-6,14H2,1-3H3.
What are the key properties of 3-(aminomethyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-1-one?
3-(aminomethyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-1-one has a molecular weight of 257.76 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-1-one is sourced from PubChem (CID 114670481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).