(3E)-3-bromopenta-1,3-diene;5-cyclopropyl-N-methyl-1H-pyrazol-3-amine;ethane;N-[[4-[4-(1-oxopropan-2-yl)phenyl]phenyl]methyl]formamide;prop-1-ene

C36H53BrN4O2 — CID 155703038

IUPAC(3E)-3-bromopenta-1,3-diene;5-cyclopropyl-N-methyl-1H-pyrazol-3-amine;ethane;N-[[4-[4-(1-oxopropan-2-yl)phenyl]phenyl]methyl]formamide;prop-1-ene
SMILESC=C/C(Br)=C\C.C=CC.CC.CC.CC(C=O)c1ccc(-c2ccc(CNC=O)cc2)cc1.CNc1cc(C2CC2)[nH]n1
InChIInChI=1S/C17H17NO2.C7H11N3.C5H7Br.C3H6.2C2H6/c1-13(11-19)15-6-8-17(9-7-15)16-4-2-14(3-5-16)10-18-12-20;1-8-7-4-6(9-10-7)5-2-3-5;1-3-5(6)4-2;1-3-2;2*1-2/h2-9,11-13H,10H2,1H3,(H,18,20);4-5H,2-3H2,1H3,(H2,8,9,10);3-4H,1H2,2H3;3H,1H2,2H3;2*1-2H3/b;;5-4+;;;
InChIKeyNOYCYCMPZMKMAE-BILNIXKCSA-N
MW653.75 g/mol
LogP9.95
Rot. Bonds9

About (3E)-3-bromopenta-1,3-diene;5-cyclopropyl-N-methyl-1H-pyrazol-3-amine;ethane;N-[[4-[4-(1-oxopropan-2-yl)phenyl]phenyl]methyl]formamide;prop-1-ene

(3E)-3-bromopenta-1,3-diene;5-cyclopropyl-N-methyl-1H-pyrazol-3-amine;ethane;N-[[4-[4-(1-oxopropan-2-yl)phenyl]phenyl]methyl]formamide;prop-1-ene (PubChem CID 155703038) has the molecular formula C36H53BrN4O2 and a molecular weight of 653.75 g/mol. Its IUPAC name is (3E)-3-bromopenta-1,3-diene;5-cyclopropyl-N-methyl-1H-pyrazol-3-amine;ethane;N-[[4-[4-(1-oxopropan-2-yl)phenyl]phenyl]methyl]formamide;prop-1-ene.

Molecular Properties

Compound Name(3E)-3-bromopenta-1,3-diene;5-cyclopropyl-N-methyl-1H-pyrazol-3-amine;ethane;N-[[4-[4-(1-oxopropan-2-yl)phenyl]phenyl]methyl]formamide;prop-1-ene
PubChem CID155703038
Molecular FormulaC36H53BrN4O2
Molecular Weight653.75 g/mol
Exact Mass652.34
IUPAC Name(3E)-3-bromopenta-1,3-diene;5-cyclopropyl-N-methyl-1H-pyrazol-3-amine;ethane;N-[[4-[4-(1-oxopropan-2-yl)phenyl]phenyl]methyl]formamide;prop-1-ene
SMILESC=C/C(Br)=C\C.C=CC.CC.CC.CC(C=O)c1ccc(-c2ccc(CNC=O)cc2)cc1.CNc1cc(C2CC2)[nH]n1
InChIInChI=1S/C17H17NO2.C7H11N3.C5H7Br.C3H6.2C2H6/c1-13(11-19)15-6-8-17(9-7-15)16-4-2-14(3-5-16)10-18-12-20;1-8-7-4-6(9-10-7)5-2-3-5;1-3-5(6)4-2;1-3-2;2*1-2/h2-9,11-13H,10H2,1H3,(H,18,20);4-5H,2-3H2,1H3,(H2,8,9,10);3-4H,1H2,2H3;3H,1H2,2H3;2*1-2H3/b;;5-4+;;;
InChIKeyNOYCYCMPZMKMAE-BILNIXKCSA-N
XLogP9.95
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.75
LogP ≤ 59.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-bromopenta-1,3-diene;5-cyclopropyl-N-methyl-1H-pyrazol-3-amine;ethane;N-[[4-[4-(1-oxopropan-2-yl)phenyl]phenyl]methyl]formamide;prop-1-ene?
The IUPAC name of (3E)-3-bromopenta-1,3-diene;5-cyclopropyl-N-methyl-1H-pyrazol-3-amine;ethane;N-[[4-[4-(1-oxopropan-2-yl)phenyl]phenyl]methyl]formamide;prop-1-ene (CID 155703038) is (3E)-3-bromopenta-1,3-diene;5-cyclopropyl-N-methyl-1H-pyrazol-3-amine;ethane;N-[[4-[4-(1-oxopropan-2-yl)phenyl]phenyl]methyl]formamide;prop-1-ene.
What is the SMILES notation for (3E)-3-bromopenta-1,3-diene;5-cyclopropyl-N-methyl-1H-pyrazol-3-amine;ethane;N-[[4-[4-(1-oxopropan-2-yl)phenyl]phenyl]methyl]formamide;prop-1-ene?
The canonical SMILES for (3E)-3-bromopenta-1,3-diene;5-cyclopropyl-N-methyl-1H-pyrazol-3-amine;ethane;N-[[4-[4-(1-oxopropan-2-yl)phenyl]phenyl]methyl]formamide;prop-1-ene is C=C/C(Br)=C\C.C=CC.CC.CC.CC(C=O)c1ccc(-c2ccc(CNC=O)cc2)cc1.CNc1cc(C2CC2)[nH]n1.
What is the InChIKey of (3E)-3-bromopenta-1,3-diene;5-cyclopropyl-N-methyl-1H-pyrazol-3-amine;ethane;N-[[4-[4-(1-oxopropan-2-yl)phenyl]phenyl]methyl]formamide;prop-1-ene?
The InChIKey is NOYCYCMPZMKMAE-BILNIXKCSA-N. The full InChI is InChI=1S/C17H17NO2.C7H11N3.C5H7Br.C3H6.2C2H6/c1-13(11-19)15-6-8-17(9-7-15)16-4-2-14(3-5-16)10-18-12-20;1-8-7-4-6(9-10-7)5-2-3-5;1-3-5(6)4-2;1-3-2;2*1-2/h2-9,11-13H,10H2,1H3,(H,18,20);4-5H,2-3H2,1H3,(H2,8,9,10);3-4H,1H2,2H3;3H,1H2,2H3;2*1-2H3/b;;5-4+;;;.
What are the key properties of (3E)-3-bromopenta-1,3-diene;5-cyclopropyl-N-methyl-1H-pyrazol-3-amine;ethane;N-[[4-[4-(1-oxopropan-2-yl)phenyl]phenyl]methyl]formamide;prop-1-ene?
(3E)-3-bromopenta-1,3-diene;5-cyclopropyl-N-methyl-1H-pyrazol-3-amine;ethane;N-[[4-[4-(1-oxopropan-2-yl)phenyl]phenyl]methyl]formamide;prop-1-ene has a molecular weight of 653.75 g/mol, XLogP of 9.95, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-bromopenta-1,3-diene;5-cyclopropyl-N-methyl-1H-pyrazol-3-amine;ethane;N-[[4-[4-(1-oxopropan-2-yl)phenyl]phenyl]methyl]formamide;prop-1-ene is sourced from PubChem (CID 155703038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).