N-[2-(hydroxymethyl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

C14H15N3O2 — CID 61497888

IUPACN-[2-(hydroxymethyl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCn1cc(C=CC(=O)Nc2ccccc2CO)cn1
InChIInChI=1S/C14H15N3O2/c1-17-9-11(8-15-17)6-7-14(19)16-13-5-3-2-4-12(13)10-18/h2-9,18H,10H2,1H3,(H,16,19)
InChIKeyDWJGOVYQGVJIDM-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.56
Rot. Bonds4

About N-[2-(hydroxymethyl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

N-[2-(hydroxymethyl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 61497888) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is N-[2-(hydroxymethyl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-(hydroxymethyl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
PubChem CID61497888
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC NameN-[2-(hydroxymethyl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCn1cc(C=CC(=O)Nc2ccccc2CO)cn1
InChIInChI=1S/C14H15N3O2/c1-17-9-11(8-15-17)6-7-14(19)16-13-5-3-2-4-12(13)10-18/h2-9,18H,10H2,1H3,(H,16,19)
InChIKeyDWJGOVYQGVJIDM-UHFFFAOYSA-N
XLogP1.56
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoic acid
CID 77034435
(E)-3-(1-methylpyrazol-4-yl)-N-(2-pyrazol-1-yl-3-pyridinyl)prop-2-enamide
CID 30885025
(E)-N-(5-chloro-2-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 47110059
3-(3-bromophenyl)-N-[2-(hydroxymethyl)phenyl]prop-2-enamide
CID 76905377
1-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]pyrazole-5-carboxamide
CID 19336777
N-(1,3-dihydroxypropan-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 77064998
4-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 43170119
(E)-N-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 29110301
N-(2,2-diphenylpropyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 74290300
(1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one
CID 122177397
(E)-N-(2-ethylphenyl)-3-pyridin-3-ylprop-2-enamide
CID 47148246
(E)-3-(1-methylpyrazol-4-yl)-N-(1-phenylethyl)prop-2-enamide
CID 17393178

Frequently Asked Questions

What is the IUPAC name of N-[2-(hydroxymethyl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of N-[2-(hydroxymethyl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (CID 61497888) is N-[2-(hydroxymethyl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for N-[2-(hydroxymethyl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for N-[2-(hydroxymethyl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is Cn1cc(C=CC(=O)Nc2ccccc2CO)cn1.
What is the InChIKey of N-[2-(hydroxymethyl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is DWJGOVYQGVJIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-17-9-11(8-15-17)6-7-14(19)16-13-5-3-2-4-12(13)10-18/h2-9,18H,10H2,1H3,(H,16,19).
What are the key properties of N-[2-(hydroxymethyl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
N-[2-(hydroxymethyl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 257.29 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(hydroxymethyl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 61497888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).