(E)-N-propan-2-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]hex-3-enamide

C16H27N3O — CID 46995215

IUPAC(E)-N-propan-2-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]hex-3-enamide
SMILESCC/C=C/CC(=O)N(Cc1c(C)nn(C)c1C)C(C)C
InChIInChI=1S/C16H27N3O/c1-7-8-9-10-16(20)19(12(2)3)11-15-13(4)17-18(6)14(15)5/h8-9,12H,7,10-11H2,1-6H3/b9-8+
InChIKeyVGHYCKWJGQWEEV-CMDGGOBGSA-N
MW277.41 g/mol
LogP3.13
Rot. Bonds6

About (E)-N-propan-2-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]hex-3-enamide

(E)-N-propan-2-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]hex-3-enamide (PubChem CID 46995215) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is (E)-N-propan-2-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]hex-3-enamide.

Molecular Properties

Compound Name(E)-N-propan-2-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]hex-3-enamide
PubChem CID46995215
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name(E)-N-propan-2-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]hex-3-enamide
SMILESCC/C=C/CC(=O)N(Cc1c(C)nn(C)c1C)C(C)C
InChIInChI=1S/C16H27N3O/c1-7-8-9-10-16(20)19(12(2)3)11-15-13(4)17-18(6)14(15)5/h8-9,12H,7,10-11H2,1-6H3/b9-8+
InChIKeyVGHYCKWJGQWEEV-CMDGGOBGSA-N
XLogP3.13
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dibromo-N,1-dimethyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanecarboxamide
CID 4070351
1-Cyclohexyl-4-[[3,5-dimethyl-1-(2-methylprop-2-enyl)pyrazol-4-yl]methyl]piperazin-2-one
CID 25914578
1-methyl-5-({methyl[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-2(1H)-pyridinone
CID 53191678
1-Ethyl-5-({methyl[2-(1,3,5-trimethyl-1H-pyrazol-4-YL)ethyl]amino}methyl)-1,2-dihydropyridin-2-one
CID 53191755
1-Methyl-4-[[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]methyl]pyridin-2-one
CID 53191784
3,5-Dimethyl-1,4-diallylpyrazole
CID 600666
N,N-diethyl-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 45862482
N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]cyclopropanecarboxamide
CID 47452820
1-(4-Propyl-1,4-diazepan-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 56822440
N~1~-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N~2~-methyl-L-alaninamide
CID 91838299
N~1~-allyl-N~3~-isopropyl-N~3~-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-beta-alaninamide
CID 91841529
(2S)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)propanamide
CID 97899844

Frequently Asked Questions

What is the IUPAC name of (E)-N-propan-2-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]hex-3-enamide?
The IUPAC name of (E)-N-propan-2-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]hex-3-enamide (CID 46995215) is (E)-N-propan-2-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]hex-3-enamide.
What is the SMILES notation for (E)-N-propan-2-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]hex-3-enamide?
The canonical SMILES for (E)-N-propan-2-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]hex-3-enamide is CC/C=C/CC(=O)N(Cc1c(C)nn(C)c1C)C(C)C.
What is the InChIKey of (E)-N-propan-2-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]hex-3-enamide?
The InChIKey is VGHYCKWJGQWEEV-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H27N3O/c1-7-8-9-10-16(20)19(12(2)3)11-15-13(4)17-18(6)14(15)5/h8-9,12H,7,10-11H2,1-6H3/b9-8+.
What are the key properties of (E)-N-propan-2-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]hex-3-enamide?
(E)-N-propan-2-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]hex-3-enamide has a molecular weight of 277.41 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-propan-2-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]hex-3-enamide is sourced from PubChem (CID 46995215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).