(E)-N-[(3-hydroxyoxolan-3-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

C12H17N3O3 — CID 103849455

IUPAC(E)-N-[(3-hydroxyoxolan-3-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)NCC2(O)CCOC2)cn1
InChIInChI=1S/C12H17N3O3/c1-15-7-10(6-14-15)2-3-11(16)13-8-12(17)4-5-18-9-12/h2-3,6-7,17H,4-5,8-9H2,1H3,(H,13,16)/b3-2+
InChIKeyLWPURIQRHWZXPL-NSCUHMNNSA-N
MW251.29 g/mol
LogP-0.30
Rot. Bonds4

About (E)-N-[(3-hydroxyoxolan-3-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

(E)-N-[(3-hydroxyoxolan-3-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 103849455) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (E)-N-[(3-hydroxyoxolan-3-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3-hydroxyoxolan-3-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
PubChem CID103849455
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name(E)-N-[(3-hydroxyoxolan-3-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)NCC2(O)CCOC2)cn1
InChIInChI=1S/C12H17N3O3/c1-15-7-10(6-14-15)2-3-11(16)13-8-12(17)4-5-18-9-12/h2-3,6-7,17H,4-5,8-9H2,1H3,(H,13,16)/b3-2+
InChIKeyLWPURIQRHWZXPL-NSCUHMNNSA-N
XLogP-0.30
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-0.30
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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Related Compounds

(E)-N-[(4-hydroxyoxan-4-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 79039955
(E)-N-[(3-hydroxyoxolan-3-yl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 104709117
(E)-3-(3-chloro-4-methylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide
CID 103849541
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide
CID 103849127
(E)-3-(2,4-dimethylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide
CID 103849225
(E)-3-(2-chlorophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide
CID 103848739
(E)-N-(2-chloroprop-2-enyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 115636816
(E)-3-(1-methylpyrazol-4-yl)-N-[(E)-pent-3-enyl]prop-2-enamide
CID 115628045
(1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one
CID 122177397
(E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 103843789
(E)-N-(2-hydroxy-4-methylpentyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 103771207
(E)-3-(1-methylpyrazol-4-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 47110510

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-hydroxyoxolan-3-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(3-hydroxyoxolan-3-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (CID 103849455) is (E)-N-[(3-hydroxyoxolan-3-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(3-hydroxyoxolan-3-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(3-hydroxyoxolan-3-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is Cn1cc(/C=C/C(=O)NCC2(O)CCOC2)cn1.
What is the InChIKey of (E)-N-[(3-hydroxyoxolan-3-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is LWPURIQRHWZXPL-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-15-7-10(6-14-15)2-3-11(16)13-8-12(17)4-5-18-9-12/h2-3,6-7,17H,4-5,8-9H2,1H3,(H,13,16)/b3-2+.
What are the key properties of (E)-N-[(3-hydroxyoxolan-3-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
(E)-N-[(3-hydroxyoxolan-3-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 251.29 g/mol, XLogP of -0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-hydroxyoxolan-3-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 103849455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).