1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(prop-2-enylamino)propan-2-one

C12H18ClN3O — CID 116589719

IUPAC1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(prop-2-enylamino)propan-2-one
SMILESC=CCNCC(=O)Cc1c(Cl)c(C)nn1CC
InChIInChI=1S/C12H18ClN3O/c1-4-6-14-8-10(17)7-11-12(13)9(3)15-16(11)5-2/h4,14H,1,5-8H2,2-3H3
InChIKeyZFAAOGDMIGZREI-UHFFFAOYSA-N
MW255.75 g/mol
LogP1.75
Rot. Bonds7

About 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(prop-2-enylamino)propan-2-one

1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(prop-2-enylamino)propan-2-one (PubChem CID 116589719) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(prop-2-enylamino)propan-2-one.

Molecular Properties

Compound Name1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(prop-2-enylamino)propan-2-one
PubChem CID116589719
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(prop-2-enylamino)propan-2-one
SMILESC=CCNCC(=O)Cc1c(Cl)c(C)nn1CC
InChIInChI=1S/C12H18ClN3O/c1-4-6-14-8-10(17)7-11-12(13)9(3)15-16(11)5-2/h4,14H,1,5-8H2,2-3H3
InChIKeyZFAAOGDMIGZREI-UHFFFAOYSA-N
XLogP1.75
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(1,3-dioxolan-2-yl)propan-2-one
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1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(ethylamino)propan-2-one
CID 116562485
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CID 103146774
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CID 103986324
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(2,5-dimethylphenyl)propan-2-one
CID 114980628
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CID 116595426
3-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)pentan-2-one
CID 116583961
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1,1-diethoxypropan-2-one
CID 79496140
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-propylhexan-2-one
CID 114980636
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl-prop-2-enylamino]acetic acid
CID 79277329
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-pyridin-4-ylbutan-2-one
CID 105109768

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(prop-2-enylamino)propan-2-one?
The IUPAC name of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(prop-2-enylamino)propan-2-one (CID 116589719) is 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(prop-2-enylamino)propan-2-one.
What is the SMILES notation for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(prop-2-enylamino)propan-2-one?
The canonical SMILES for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(prop-2-enylamino)propan-2-one is C=CCNCC(=O)Cc1c(Cl)c(C)nn1CC.
What is the InChIKey of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(prop-2-enylamino)propan-2-one?
The InChIKey is ZFAAOGDMIGZREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-4-6-14-8-10(17)7-11-12(13)9(3)15-16(11)5-2/h4,14H,1,5-8H2,2-3H3.
What are the key properties of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(prop-2-enylamino)propan-2-one?
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(prop-2-enylamino)propan-2-one has a molecular weight of 255.75 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(prop-2-enylamino)propan-2-one is sourced from PubChem (CID 116589719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).