(E)-N-(3-phenoxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

C18H23N3O2 — CID 47013784

IUPAC(E)-N-(3-phenoxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(C)c1/C=C/C(=O)NCCCOc1ccccc1
InChIInChI=1S/C18H23N3O2/c1-14-17(15(2)21(3)20-14)10-11-18(22)19-12-7-13-23-16-8-5-4-6-9-16/h4-6,8-11H,7,12-13H2,1-3H3,(H,19,22)/b11-10+
InChIKeyGWDGMHKTBJCJLZ-ZHACJKMWSA-N
MW313.40 g/mol
LogP2.64
Rot. Bonds7

About (E)-N-(3-phenoxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

(E)-N-(3-phenoxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (PubChem CID 47013784) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (E)-N-(3-phenoxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-phenoxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
PubChem CID47013784
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name(E)-N-(3-phenoxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(C)c1/C=C/C(=O)NCCCOc1ccccc1
InChIInChI=1S/C18H23N3O2/c1-14-17(15(2)21(3)20-14)10-11-18(22)19-12-7-13-23-16-8-5-4-6-9-16/h4-6,8-11H,7,12-13H2,1-3H3,(H,19,22)/b11-10+
InChIKeyGWDGMHKTBJCJLZ-ZHACJKMWSA-N
XLogP2.64
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2-phenoxyethyl)prop-2-enamide
CID 26925883
3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
CID 43170625
(E)-N-(4-phenoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 26114809
2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid
CID 43354360
(E)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 134042447
(E)-N-[(2-chlorophenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 26692075
(E)-N-[2-(diethylamino)-2-phenylethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 43048471
(E)-N-[3-(cyclopropylmethoxy)propyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 31797817
(E)-N-[(3-fluoro-4-methylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 34486281
(E)-N-(3-cyclohexyloxypropyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 38715561
(E)-N-(4-anilinophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 51112475
2-methyl-1-(3-phenoxypropyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111418082

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-phenoxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(3-phenoxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (CID 47013784) is (E)-N-(3-phenoxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-phenoxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-phenoxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is Cc1nn(C)c(C)c1/C=C/C(=O)NCCCOc1ccccc1.
What is the InChIKey of (E)-N-(3-phenoxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is GWDGMHKTBJCJLZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-14-17(15(2)21(3)20-14)10-11-18(22)19-12-7-13-23-16-8-5-4-6-9-16/h4-6,8-11H,7,12-13H2,1-3H3,(H,19,22)/b11-10+.
What are the key properties of (E)-N-(3-phenoxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
(E)-N-(3-phenoxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 313.40 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-phenoxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 47013784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).