[2-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethylazanium

C21H30ClN4O+ — CID 9069379

IUPAC[2-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethylazanium
SMILESCCCCn1nc(C)c(/C=C/C(=O)NCc2ccccc2C[NH+](C)C)c1Cl
InChIInChI=1S/C21H29ClN4O/c1-5-6-13-26-21(22)19(16(2)24-26)11-12-20(27)23-14-17-9-7-8-10-18(17)15-25(3)4/h7-12H,5-6,13-15H2,1-4H3,(H,23,27)/p+1/b12-11+
InChIKeyVQONAFWWVQZTSL-VAWYXSNFSA-O
MW389.95 g/mol
LogP2.62
Rot. Bonds9

About [2-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethylazanium

[2-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethylazanium (PubChem CID 9069379) has the molecular formula C21H30ClN4O+ and a molecular weight of 389.95 g/mol. Its IUPAC name is [2-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethylazanium.

Molecular Properties

Compound Name[2-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethylazanium
PubChem CID9069379
Molecular FormulaC21H30ClN4O+
Molecular Weight389.95 g/mol
Exact Mass389.21
IUPAC Name[2-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethylazanium
SMILESCCCCn1nc(C)c(/C=C/C(=O)NCc2ccccc2C[NH+](C)C)c1Cl
InChIInChI=1S/C21H29ClN4O/c1-5-6-13-26-21(22)19(16(2)24-26)11-12-20(27)23-14-17-9-7-8-10-18(17)15-25(3)4/h7-12H,5-6,13-15H2,1-4H3,(H,23,27)/p+1/b12-11+
InChIKeyVQONAFWWVQZTSL-VAWYXSNFSA-O
XLogP2.62
TPSA51.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.95
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9092928
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 26586348
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)prop-2-enamide
CID 31494422
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 9087844
3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2R)-4-hydroxybutan-2-yl]prop-2-enamide
CID 91943495
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide
CID 33426890
(E)-N-(1-benzylpiperidin-4-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 36842556
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)prop-2-enamide
CID 32835378
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
CID 60621979
N-[3-(azepan-1-yl)propyl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 76858475
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[4-(4-methylpiperidin-1-yl)butyl]prop-2-enamide
CID 55716734
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-propylprop-2-enamide
CID 25393440

Frequently Asked Questions

What is the IUPAC name of [2-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethylazanium?
The IUPAC name of [2-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethylazanium (CID 9069379) is [2-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethylazanium.
What is the SMILES notation for [2-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethylazanium?
The canonical SMILES for [2-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethylazanium is CCCCn1nc(C)c(/C=C/C(=O)NCc2ccccc2C[NH+](C)C)c1Cl.
What is the InChIKey of [2-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethylazanium?
The InChIKey is VQONAFWWVQZTSL-VAWYXSNFSA-O. The full InChI is InChI=1S/C21H29ClN4O/c1-5-6-13-26-21(22)19(16(2)24-26)11-12-20(27)23-14-17-9-7-8-10-18(17)15-25(3)4/h7-12H,5-6,13-15H2,1-4H3,(H,23,27)/p+1/b12-11+.
What are the key properties of [2-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethylazanium?
[2-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethylazanium has a molecular weight of 389.95 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethylazanium is sourced from PubChem (CID 9069379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).