1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(prop-2-enylamino)ethanone

C12H19ClN4O — CID 114670154

IUPAC1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(prop-2-enylamino)ethanone
SMILESC=CCNCC(=O)c1c(Cl)cnn1CCN(C)C
InChIInChI=1S/C12H19ClN4O/c1-4-5-14-9-11(18)12-10(13)8-15-17(12)7-6-16(2)3/h4,8,14H,1,5-7,9H2,2-3H3
InChIKeyZYUJXTQCCBWERW-UHFFFAOYSA-N
MW270.76 g/mol
LogP1.06
Rot. Bonds8

About 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(prop-2-enylamino)ethanone

1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(prop-2-enylamino)ethanone (PubChem CID 114670154) has the molecular formula C12H19ClN4O and a molecular weight of 270.76 g/mol. Its IUPAC name is 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(prop-2-enylamino)ethanone.

Molecular Properties

Compound Name1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(prop-2-enylamino)ethanone
PubChem CID114670154
Molecular FormulaC12H19ClN4O
Molecular Weight270.76 g/mol
Exact Mass270.12
IUPAC Name1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(prop-2-enylamino)ethanone
SMILESC=CCNCC(=O)c1c(Cl)cnn1CCN(C)C
InChIInChI=1S/C12H19ClN4O/c1-4-5-14-9-11(18)12-10(13)8-15-17(12)7-6-16(2)3/h4,8,14H,1,5-7,9H2,2-3H3
InChIKeyZYUJXTQCCBWERW-UHFFFAOYSA-N
XLogP1.06
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-1-one
CID 114639261
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropylethanone
CID 114641756
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cycloheptylethanone
CID 115802561
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methoxypropan-1-one
CID 114639468
1-(4-bromo-1-propylpyrazol-5-yl)-2-(prop-2-enylamino)ethanone
CID 114670151
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methylpentan-1-one
CID 115802658
6-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-1-one
CID 114668172
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(methylamino)propan-1-one
CID 114668966
3-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylpentan-1-one
CID 114671053
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(4-fluorophenyl)ethanone
CID 114639082
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dichlorophenyl)methanone
CID 115802609
3-(aminomethyl)-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]pentan-1-one
CID 114670477

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(prop-2-enylamino)ethanone?
The IUPAC name of 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(prop-2-enylamino)ethanone (CID 114670154) is 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(prop-2-enylamino)ethanone.
What is the SMILES notation for 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(prop-2-enylamino)ethanone?
The canonical SMILES for 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(prop-2-enylamino)ethanone is C=CCNCC(=O)c1c(Cl)cnn1CCN(C)C.
What is the InChIKey of 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(prop-2-enylamino)ethanone?
The InChIKey is ZYUJXTQCCBWERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4O/c1-4-5-14-9-11(18)12-10(13)8-15-17(12)7-6-16(2)3/h4,8,14H,1,5-7,9H2,2-3H3.
What are the key properties of 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(prop-2-enylamino)ethanone?
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(prop-2-enylamino)ethanone has a molecular weight of 270.76 g/mol, XLogP of 1.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(prop-2-enylamino)ethanone is sourced from PubChem (CID 114670154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).