(E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

C15H23N3O3 — CID 104630543

IUPAC(E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(C)c1/C=C/C(=O)NC1(CO)CCOCC1
InChIInChI=1S/C15H23N3O3/c1-11-13(12(2)18(3)17-11)4-5-14(20)16-15(10-19)6-8-21-9-7-15/h4-5,19H,6-10H2,1-3H3,(H,16,20)/b5-4+
InChIKeyTVXDJXQFYSZPAY-SNAWJCMRSA-N
MW293.37 g/mol
LogP0.71
Rot. Bonds4

About (E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

(E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (PubChem CID 104630543) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is (E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
PubChem CID104630543
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name(E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(C)c1/C=C/C(=O)NC1(CO)CCOCC1
InChIInChI=1S/C15H23N3O3/c1-11-13(12(2)18(3)17-11)4-5-14(20)16-15(10-19)6-8-21-9-7-15/h4-5,19H,6-10H2,1-3H3,(H,16,20)/b5-4+
InChIKeyTVXDJXQFYSZPAY-SNAWJCMRSA-N
XLogP0.71
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (CID 104630543) is (E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is Cc1nn(C)c(C)c1/C=C/C(=O)NC1(CO)CCOCC1.
What is the InChIKey of (E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is TVXDJXQFYSZPAY-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-11-13(12(2)18(3)17-11)4-5-14(20)16-15(10-19)6-8-21-9-7-15/h4-5,19H,6-10H2,1-3H3,(H,16,20)/b5-4+.
What are the key properties of (E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
(E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 293.37 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 104630543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).