1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(cyclopropylamino)butan-2-one

C12H18ClN3O — CID 116559311

IUPAC1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(cyclopropylamino)butan-2-one
SMILESCc1nn(C)c(Cl)c1CC(=O)CCNC1CC1
InChIInChI=1S/C12H18ClN3O/c1-8-11(12(13)16(2)15-8)7-10(17)5-6-14-9-3-4-9/h9,14H,3-7H2,1-2H3
InChIKeyFDWVYLRXVAYCEU-UHFFFAOYSA-N
MW255.75 g/mol
LogP1.64
Rot. Bonds6

About 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(cyclopropylamino)butan-2-one

1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(cyclopropylamino)butan-2-one (PubChem CID 116559311) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(cyclopropylamino)butan-2-one.

Molecular Properties

Compound Name1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(cyclopropylamino)butan-2-one
PubChem CID116559311
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(cyclopropylamino)butan-2-one
SMILESCc1nn(C)c(Cl)c1CC(=O)CCNC1CC1
InChIInChI=1S/C12H18ClN3O/c1-8-11(12(13)16(2)15-8)7-10(17)5-6-14-9-3-4-9/h9,14H,3-7H2,1-2H3
InChIKeyFDWVYLRXVAYCEU-UHFFFAOYSA-N
XLogP1.64
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)butan-2-one
CID 116550729
6-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)hexan-2-one
CID 116571972
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-N-cyclopropylpropanamide
CID 115595850
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(oxan-2-yl)butan-2-one
CID 115799746
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-ethoxybutan-2-one
CID 105128169
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-ethylcyclohexan-1-amine
CID 115584766
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-pyridin-4-ylbutan-2-one
CID 105128123
4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)pentan-2-one
CID 116555894
1-(1-aminocyclopentyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)propan-2-one
CID 116578705
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-hydroxy-4,4-dimethylpentan-2-one
CID 103456367
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(methylamino)butan-2-one
CID 116564972
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methyl-3-propan-2-ylpentan-2-one
CID 114281965

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(cyclopropylamino)butan-2-one?
The IUPAC name of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(cyclopropylamino)butan-2-one (CID 116559311) is 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(cyclopropylamino)butan-2-one.
What is the SMILES notation for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(cyclopropylamino)butan-2-one?
The canonical SMILES for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(cyclopropylamino)butan-2-one is Cc1nn(C)c(Cl)c1CC(=O)CCNC1CC1.
What is the InChIKey of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(cyclopropylamino)butan-2-one?
The InChIKey is FDWVYLRXVAYCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-8-11(12(13)16(2)15-8)7-10(17)5-6-14-9-3-4-9/h9,14H,3-7H2,1-2H3.
What are the key properties of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(cyclopropylamino)butan-2-one?
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(cyclopropylamino)butan-2-one has a molecular weight of 255.75 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(cyclopropylamino)butan-2-one is sourced from PubChem (CID 116559311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).