(E)-4-(dimethylamino)-1-[3-[4-(methylamino)pyrazol-1-yl]pyrrolidin-1-yl]but-2-en-1-one;ethane

C16H29N5O — CID 169136098

IUPAC(E)-4-(dimethylamino)-1-[3-[4-(methylamino)pyrazol-1-yl]pyrrolidin-1-yl]but-2-en-1-one;ethane
SMILESCC.CNc1cnn(C2CCN(C(=O)/C=C/CN(C)C)C2)c1
InChIInChI=1S/C14H23N5O.C2H6/c1-15-12-9-16-19(10-12)13-6-8-18(11-13)14(20)5-4-7-17(2)3;1-2/h4-5,9-10,13,15H,6-8,11H2,1-3H3;1-2H3/b5-4+;
InChIKeyRYJZXSILBIEFRT-FXRZFVDSSA-N
MW307.44 g/mol
LogP1.84
Rot. Bonds5

About (E)-4-(dimethylamino)-1-[3-[4-(methylamino)pyrazol-1-yl]pyrrolidin-1-yl]but-2-en-1-one;ethane

(E)-4-(dimethylamino)-1-[3-[4-(methylamino)pyrazol-1-yl]pyrrolidin-1-yl]but-2-en-1-one;ethane (PubChem CID 169136098) has the molecular formula C16H29N5O and a molecular weight of 307.44 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[3-[4-(methylamino)pyrazol-1-yl]pyrrolidin-1-yl]but-2-en-1-one;ethane.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[3-[4-(methylamino)pyrazol-1-yl]pyrrolidin-1-yl]but-2-en-1-one;ethane
PubChem CID169136098
Molecular FormulaC16H29N5O
Molecular Weight307.44 g/mol
Exact Mass307.24
IUPAC Name(E)-4-(dimethylamino)-1-[3-[4-(methylamino)pyrazol-1-yl]pyrrolidin-1-yl]but-2-en-1-one;ethane
SMILESCC.CNc1cnn(C2CCN(C(=O)/C=C/CN(C)C)C2)c1
InChIInChI=1S/C14H23N5O.C2H6/c1-15-12-9-16-19(10-12)13-6-8-18(11-13)14(20)5-4-7-17(2)3;1-2/h4-5,9-10,13,15H,6-8,11H2,1-3H3;1-2H3/b5-4+;
InChIKeyRYJZXSILBIEFRT-FXRZFVDSSA-N
XLogP1.84
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid
CID 118038716
N-[1-(1-chloropiperidin-4-yl)pyrazol-4-yl]acetamide
CID 130377121
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 135317756
4-acetylcyclohexane-1-carbaldehyde;ethane;N-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-amine
CID 176683830
(E)-4-(dimethylamino)-1-[4-(triazol-1-yl)azepan-1-yl]but-2-en-1-one
CID 166407447
1-[(3S)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 131733331
N-methyl-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-amine
CID 123761196
1-[4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid
CID 138491070
1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carbaldehyde
CID 166115709
(E)-1-[3-[(cyclohexylamino)methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 129306627
tert-butyl 4-[4-(cyclopropylmethylamino)pyrazol-1-yl]piperidine-1-carboxylate
CID 104587606
N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]benzamide
CID 123539475

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[3-[4-(methylamino)pyrazol-1-yl]pyrrolidin-1-yl]but-2-en-1-one;ethane?
The IUPAC name of (E)-4-(dimethylamino)-1-[3-[4-(methylamino)pyrazol-1-yl]pyrrolidin-1-yl]but-2-en-1-one;ethane (CID 169136098) is (E)-4-(dimethylamino)-1-[3-[4-(methylamino)pyrazol-1-yl]pyrrolidin-1-yl]but-2-en-1-one;ethane.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[3-[4-(methylamino)pyrazol-1-yl]pyrrolidin-1-yl]but-2-en-1-one;ethane?
The canonical SMILES for (E)-4-(dimethylamino)-1-[3-[4-(methylamino)pyrazol-1-yl]pyrrolidin-1-yl]but-2-en-1-one;ethane is CC.CNc1cnn(C2CCN(C(=O)/C=C/CN(C)C)C2)c1.
What is the InChIKey of (E)-4-(dimethylamino)-1-[3-[4-(methylamino)pyrazol-1-yl]pyrrolidin-1-yl]but-2-en-1-one;ethane?
The InChIKey is RYJZXSILBIEFRT-FXRZFVDSSA-N. The full InChI is InChI=1S/C14H23N5O.C2H6/c1-15-12-9-16-19(10-12)13-6-8-18(11-13)14(20)5-4-7-17(2)3;1-2/h4-5,9-10,13,15H,6-8,11H2,1-3H3;1-2H3/b5-4+;.
What are the key properties of (E)-4-(dimethylamino)-1-[3-[4-(methylamino)pyrazol-1-yl]pyrrolidin-1-yl]but-2-en-1-one;ethane?
(E)-4-(dimethylamino)-1-[3-[4-(methylamino)pyrazol-1-yl]pyrrolidin-1-yl]but-2-en-1-one;ethane has a molecular weight of 307.44 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[3-[4-(methylamino)pyrazol-1-yl]pyrrolidin-1-yl]but-2-en-1-one;ethane is sourced from PubChem (CID 169136098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).