acetylene;4-(3-aminopyrrolidin-1-yl)-5-methyl-1H-pyridazin-6-one;1-(1-phenylethenyl)pyrrolidine;prop-1-ene

C26H37N5O — CID 156750111

IUPACacetylene;4-(3-aminopyrrolidin-1-yl)-5-methyl-1H-pyridazin-6-one;1-(1-phenylethenyl)pyrrolidine;prop-1-ene
SMILESC#C.C=C(c1ccccc1)N1CCCC1.C=CC.Cc1c(N2CCC(N)C2)cn[nH]c1=O
InChIInChI=1S/C12H15N.C9H14N4O.C3H6.C2H2/c1-11(13-9-5-6-10-13)12-7-3-2-4-8-12;1-6-8(4-11-12-9(6)14)13-3-2-7(10)5-13;1-3-2;1-2/h2-4,7-8H,1,5-6,9-10H2;4,7H,2-3,5,10H2,1H3,(H,12,14);3H,1H2,2H3;1-2H
InChIKeyOZJYEKQPXKKFKS-UHFFFAOYSA-N
MW435.62 g/mol
LogP3.81
Rot. Bonds3

About acetylene;4-(3-aminopyrrolidin-1-yl)-5-methyl-1H-pyridazin-6-one;1-(1-phenylethenyl)pyrrolidine;prop-1-ene

acetylene;4-(3-aminopyrrolidin-1-yl)-5-methyl-1H-pyridazin-6-one;1-(1-phenylethenyl)pyrrolidine;prop-1-ene (PubChem CID 156750111) has the molecular formula C26H37N5O and a molecular weight of 435.62 g/mol. Its IUPAC name is acetylene;4-(3-aminopyrrolidin-1-yl)-5-methyl-1H-pyridazin-6-one;1-(1-phenylethenyl)pyrrolidine;prop-1-ene.

Molecular Properties

Compound Nameacetylene;4-(3-aminopyrrolidin-1-yl)-5-methyl-1H-pyridazin-6-one;1-(1-phenylethenyl)pyrrolidine;prop-1-ene
PubChem CID156750111
Molecular FormulaC26H37N5O
Molecular Weight435.62 g/mol
Exact Mass435.30
IUPAC Nameacetylene;4-(3-aminopyrrolidin-1-yl)-5-methyl-1H-pyridazin-6-one;1-(1-phenylethenyl)pyrrolidine;prop-1-ene
SMILESC#C.C=C(c1ccccc1)N1CCCC1.C=CC.Cc1c(N2CCC(N)C2)cn[nH]c1=O
InChIInChI=1S/C12H15N.C9H14N4O.C3H6.C2H2/c1-11(13-9-5-6-10-13)12-7-3-2-4-8-12;1-6-8(4-11-12-9(6)14)13-3-2-7(10)5-13;1-3-2;1-2/h2-4,7-8H,1,5-6,9-10H2;4,7H,2-3,5,10H2,1H3,(H,12,14);3H,1H2,2H3;1-2H
InChIKeyOZJYEKQPXKKFKS-UHFFFAOYSA-N
XLogP3.81
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.62
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(3-aminopiperidin-1-yl)-1,3-dihydroisoindol-2-yl]-5-methyl-1H-pyridazin-6-one
CID 162002992
1-(5-nitro-1H-pyrazol-4-yl)pyrrolidin-3-amine
CID 82235624
5-methyl-4-piperazin-1-yl-1H-pyridazin-6-one
CID 23018250
2-[(3R)-3-aminopiperidin-1-yl]benzaldehyde
CID 89110178
4-[4-(1-acetylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-5-methyl-1H-pyridazin-6-one
CID 160581923
5-[[2-(3-aminopyrrolidin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 173069432
2-[(3R)-3-aminopyrrolidin-1-yl]benzonitrile
CID 94340791
(3R)-1-phenylpyrrolidin-3-amine
CID 51663648
4-[(3S)-3-aminopyrrolidin-1-yl]pyridine-3-carbonitrile
CID 67060660
5-methyl-4-[4-(methylamino)-1,3-dihydroisoindol-2-yl]-1H-pyridazin-6-one
CID 148776849
5-chloro-4-(4-phenylpiperidin-1-yl)-1H-pyridazin-6-one
CID 47151514
4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyridazin-6-one;tert-butyl N-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate;4,5-dichloro-1H-pyridazin-6-one;hydrochloride
CID 158850415

Frequently Asked Questions

What is the IUPAC name of acetylene;4-(3-aminopyrrolidin-1-yl)-5-methyl-1H-pyridazin-6-one;1-(1-phenylethenyl)pyrrolidine;prop-1-ene?
The IUPAC name of acetylene;4-(3-aminopyrrolidin-1-yl)-5-methyl-1H-pyridazin-6-one;1-(1-phenylethenyl)pyrrolidine;prop-1-ene (CID 156750111) is acetylene;4-(3-aminopyrrolidin-1-yl)-5-methyl-1H-pyridazin-6-one;1-(1-phenylethenyl)pyrrolidine;prop-1-ene.
What is the SMILES notation for acetylene;4-(3-aminopyrrolidin-1-yl)-5-methyl-1H-pyridazin-6-one;1-(1-phenylethenyl)pyrrolidine;prop-1-ene?
The canonical SMILES for acetylene;4-(3-aminopyrrolidin-1-yl)-5-methyl-1H-pyridazin-6-one;1-(1-phenylethenyl)pyrrolidine;prop-1-ene is C#C.C=C(c1ccccc1)N1CCCC1.C=CC.Cc1c(N2CCC(N)C2)cn[nH]c1=O.
What is the InChIKey of acetylene;4-(3-aminopyrrolidin-1-yl)-5-methyl-1H-pyridazin-6-one;1-(1-phenylethenyl)pyrrolidine;prop-1-ene?
The InChIKey is OZJYEKQPXKKFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N.C9H14N4O.C3H6.C2H2/c1-11(13-9-5-6-10-13)12-7-3-2-4-8-12;1-6-8(4-11-12-9(6)14)13-3-2-7(10)5-13;1-3-2;1-2/h2-4,7-8H,1,5-6,9-10H2;4,7H,2-3,5,10H2,1H3,(H,12,14);3H,1H2,2H3;1-2H.
What are the key properties of acetylene;4-(3-aminopyrrolidin-1-yl)-5-methyl-1H-pyridazin-6-one;1-(1-phenylethenyl)pyrrolidine;prop-1-ene?
acetylene;4-(3-aminopyrrolidin-1-yl)-5-methyl-1H-pyridazin-6-one;1-(1-phenylethenyl)pyrrolidine;prop-1-ene has a molecular weight of 435.62 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;4-(3-aminopyrrolidin-1-yl)-5-methyl-1H-pyridazin-6-one;1-(1-phenylethenyl)pyrrolidine;prop-1-ene is sourced from PubChem (CID 156750111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).