acetaldehyde;N-[4-bromo-5-[1-(ethylamino)ethenyl]-1H-pyrazol-3-yl]-2-methylbenzamide;2-(2-cyclopropylethyl)-N,N-dimethylaniline

C30H40BrN5O2 — CID 142965444

IUPACacetaldehyde;N-[4-bromo-5-[1-(ethylamino)ethenyl]-1H-pyrazol-3-yl]-2-methylbenzamide;2-(2-cyclopropylethyl)-N,N-dimethylaniline
SMILESC=C(NCC)c1[nH]nc(NC(=O)c2ccccc2C)c1Br.CC=O.CN(C)c1ccccc1CCC1CC1
InChIInChI=1S/C15H17BrN4O.C13H19N.C2H4O/c1-4-17-10(3)13-12(16)14(20-19-13)18-15(21)11-8-6-5-7-9(11)2;1-14(2)13-6-4-3-5-12(13)10-9-11-7-8-11;1-2-3/h5-8,17H,3-4H2,1-2H3,(H2,18,19,20,21);3-6,11H,7-10H2,1-2H3;2H,1H3
InChIKeyHSVFUYOEKCYVDI-UHFFFAOYSA-N
MW582.59 g/mol
LogP6.61
Rot. Bonds9

About acetaldehyde;N-[4-bromo-5-[1-(ethylamino)ethenyl]-1H-pyrazol-3-yl]-2-methylbenzamide;2-(2-cyclopropylethyl)-N,N-dimethylaniline

acetaldehyde;N-[4-bromo-5-[1-(ethylamino)ethenyl]-1H-pyrazol-3-yl]-2-methylbenzamide;2-(2-cyclopropylethyl)-N,N-dimethylaniline (PubChem CID 142965444) has the molecular formula C30H40BrN5O2 and a molecular weight of 582.59 g/mol. Its IUPAC name is acetaldehyde;N-[4-bromo-5-[1-(ethylamino)ethenyl]-1H-pyrazol-3-yl]-2-methylbenzamide;2-(2-cyclopropylethyl)-N,N-dimethylaniline.

Molecular Properties

Compound Nameacetaldehyde;N-[4-bromo-5-[1-(ethylamino)ethenyl]-1H-pyrazol-3-yl]-2-methylbenzamide;2-(2-cyclopropylethyl)-N,N-dimethylaniline
PubChem CID142965444
Molecular FormulaC30H40BrN5O2
Molecular Weight582.59 g/mol
Exact Mass581.24
IUPAC Nameacetaldehyde;N-[4-bromo-5-[1-(ethylamino)ethenyl]-1H-pyrazol-3-yl]-2-methylbenzamide;2-(2-cyclopropylethyl)-N,N-dimethylaniline
SMILESC=C(NCC)c1[nH]nc(NC(=O)c2ccccc2C)c1Br.CC=O.CN(C)c1ccccc1CCC1CC1
InChIInChI=1S/C15H17BrN4O.C13H19N.C2H4O/c1-4-17-10(3)13-12(16)14(20-19-13)18-15(21)11-8-6-5-7-9(11)2;1-14(2)13-6-4-3-5-12(13)10-9-11-7-8-11;1-2-3/h5-8,17H,3-4H2,1-2H3,(H2,18,19,20,21);3-6,11H,7-10H2,1-2H3;2H,1H3
InChIKeyHSVFUYOEKCYVDI-UHFFFAOYSA-N
XLogP6.61
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.59
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;N-[4-bromo-5-[1-(ethylamino)ethenyl]-1H-pyrazol-3-yl]-2-methylbenzamide;2-(2-cyclopropylethyl)-N,N-dimethylaniline?
The IUPAC name of acetaldehyde;N-[4-bromo-5-[1-(ethylamino)ethenyl]-1H-pyrazol-3-yl]-2-methylbenzamide;2-(2-cyclopropylethyl)-N,N-dimethylaniline (CID 142965444) is acetaldehyde;N-[4-bromo-5-[1-(ethylamino)ethenyl]-1H-pyrazol-3-yl]-2-methylbenzamide;2-(2-cyclopropylethyl)-N,N-dimethylaniline.
What is the SMILES notation for acetaldehyde;N-[4-bromo-5-[1-(ethylamino)ethenyl]-1H-pyrazol-3-yl]-2-methylbenzamide;2-(2-cyclopropylethyl)-N,N-dimethylaniline?
The canonical SMILES for acetaldehyde;N-[4-bromo-5-[1-(ethylamino)ethenyl]-1H-pyrazol-3-yl]-2-methylbenzamide;2-(2-cyclopropylethyl)-N,N-dimethylaniline is C=C(NCC)c1[nH]nc(NC(=O)c2ccccc2C)c1Br.CC=O.CN(C)c1ccccc1CCC1CC1.
What is the InChIKey of acetaldehyde;N-[4-bromo-5-[1-(ethylamino)ethenyl]-1H-pyrazol-3-yl]-2-methylbenzamide;2-(2-cyclopropylethyl)-N,N-dimethylaniline?
The InChIKey is HSVFUYOEKCYVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O.C13H19N.C2H4O/c1-4-17-10(3)13-12(16)14(20-19-13)18-15(21)11-8-6-5-7-9(11)2;1-14(2)13-6-4-3-5-12(13)10-9-11-7-8-11;1-2-3/h5-8,17H,3-4H2,1-2H3,(H2,18,19,20,21);3-6,11H,7-10H2,1-2H3;2H,1H3.
What are the key properties of acetaldehyde;N-[4-bromo-5-[1-(ethylamino)ethenyl]-1H-pyrazol-3-yl]-2-methylbenzamide;2-(2-cyclopropylethyl)-N,N-dimethylaniline?
acetaldehyde;N-[4-bromo-5-[1-(ethylamino)ethenyl]-1H-pyrazol-3-yl]-2-methylbenzamide;2-(2-cyclopropylethyl)-N,N-dimethylaniline has a molecular weight of 582.59 g/mol, XLogP of 6.61, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;N-[4-bromo-5-[1-(ethylamino)ethenyl]-1H-pyrazol-3-yl]-2-methylbenzamide;2-(2-cyclopropylethyl)-N,N-dimethylaniline is sourced from PubChem (CID 142965444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).