2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-propylamino]acetic acid

C13H18ClN3O3 — CID 61008772

IUPAC2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)/C=C/c1c(C)nn(C)c1Cl
InChIInChI=1S/C13H18ClN3O3/c1-4-7-17(8-12(19)20)11(18)6-5-10-9(2)15-16(3)13(10)14/h5-6H,4,7-8H2,1-3H3,(H,19,20)/b6-5+
InChIKeyADLUMQBAJURAKM-AATRIKPKSA-N
MW299.76 g/mol
LogP1.72
Rot. Bonds6

About 2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-propylamino]acetic acid

2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-propylamino]acetic acid (PubChem CID 61008772) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is 2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-propylamino]acetic acid
PubChem CID61008772
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)/C=C/c1c(C)nn(C)c1Cl
InChIInChI=1S/C13H18ClN3O3/c1-4-7-17(8-12(19)20)11(18)6-5-10-9(2)15-16(3)13(10)14/h5-6H,4,7-8H2,1-3H3,(H,19,20)/b6-5+
InChIKeyADLUMQBAJURAKM-AATRIKPKSA-N
XLogP1.72
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl-propylamino]acetate
CID 76912418
3-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61009048
2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-methylamino]acetic acid
CID 43356365
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N,N-dipropylprop-2-enamide
CID 52516894
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(4-cyanophenyl)methyl]-N-propylprop-2-enamide
CID 134023409
methyl 2-[propyl-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]acetate
CID 76912431
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-hydroxypropyl)-N-methylprop-2-enamide
CID 114230633
butyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 112725037
3-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]oxypropyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 46694122
4-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 81064487
2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-propylamino]acetic acid
CID 61013143
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-ethylbutyl)prop-2-enamide
CID 115612891

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-propylamino]acetic acid?
The IUPAC name of 2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-propylamino]acetic acid (CID 61008772) is 2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-propylamino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-propylamino]acetic acid?
The canonical SMILES for 2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)/C=C/c1c(C)nn(C)c1Cl.
What is the InChIKey of 2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-propylamino]acetic acid?
The InChIKey is ADLUMQBAJURAKM-AATRIKPKSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-4-7-17(8-12(19)20)11(18)6-5-10-9(2)15-16(3)13(10)14/h5-6H,4,7-8H2,1-3H3,(H,19,20)/b6-5+.
What are the key properties of 2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-propylamino]acetic acid?
2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-propylamino]acetic acid has a molecular weight of 299.76 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-propylamino]acetic acid is sourced from PubChem (CID 61008772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).