(E)-N-(3-hydroxypropyl)-3-(2-methylpyrazol-3-yl)-N-propan-2-ylprop-2-enamide

C13H21N3O2 — CID 54917485

IUPAC(E)-N-(3-hydroxypropyl)-3-(2-methylpyrazol-3-yl)-N-propan-2-ylprop-2-enamide
SMILESCC(C)N(CCCO)C(=O)/C=C/c1ccnn1C
InChIInChI=1S/C13H21N3O2/c1-11(2)16(9-4-10-17)13(18)6-5-12-7-8-14-15(12)3/h5-8,11,17H,4,9-10H2,1-3H3/b6-5+
InChIKeyFTJGJZXVUDVTGB-AATRIKPKSA-N
MW251.33 g/mol
LogP1.05
Rot. Bonds6

About (E)-N-(3-hydroxypropyl)-3-(2-methylpyrazol-3-yl)-N-propan-2-ylprop-2-enamide

(E)-N-(3-hydroxypropyl)-3-(2-methylpyrazol-3-yl)-N-propan-2-ylprop-2-enamide (PubChem CID 54917485) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is (E)-N-(3-hydroxypropyl)-3-(2-methylpyrazol-3-yl)-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-hydroxypropyl)-3-(2-methylpyrazol-3-yl)-N-propan-2-ylprop-2-enamide
PubChem CID54917485
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name(E)-N-(3-hydroxypropyl)-3-(2-methylpyrazol-3-yl)-N-propan-2-ylprop-2-enamide
SMILESCC(C)N(CCCO)C(=O)/C=C/c1ccnn1C
InChIInChI=1S/C13H21N3O2/c1-11(2)16(9-4-10-17)13(18)6-5-12-7-8-14-15(12)3/h5-8,11,17H,4,9-10H2,1-3H3/b6-5+
InChIKeyFTJGJZXVUDVTGB-AATRIKPKSA-N
XLogP1.05
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(2-hydroxyethyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 61235651
(E)-N-(3-hydroxypropyl)-3-(5-methylthiophen-2-yl)-N-propan-2-ylprop-2-enamide
CID 54916473
methyl 2-methyl-3-[methyl-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoate
CID 55008293
2-[2-(dimethylamino)ethyl-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid
CID 103802830
N-(1-hydroxy-3-methylbutan-2-yl)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 79252809
(E)-3-(3-fluoro-4-methoxyphenyl)-N-(3-hydroxypropyl)-N-propan-2-ylprop-2-enamide
CID 61039442
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 76943941
(E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 103801130
2-[(2-amino-2-oxoethyl)-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid
CID 107434013
ethyl (E)-3-(2-methylpyrazol-3-yl)prop-2-enoate
CID 77230263
(E)-3-(2-methylpyrazol-3-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557362
(E)-N-[[4-(hydroxymethyl)phenyl]methyl]-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 107232707

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-hydroxypropyl)-3-(2-methylpyrazol-3-yl)-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-N-(3-hydroxypropyl)-3-(2-methylpyrazol-3-yl)-N-propan-2-ylprop-2-enamide (CID 54917485) is (E)-N-(3-hydroxypropyl)-3-(2-methylpyrazol-3-yl)-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(3-hydroxypropyl)-3-(2-methylpyrazol-3-yl)-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-(3-hydroxypropyl)-3-(2-methylpyrazol-3-yl)-N-propan-2-ylprop-2-enamide is CC(C)N(CCCO)C(=O)/C=C/c1ccnn1C.
What is the InChIKey of (E)-N-(3-hydroxypropyl)-3-(2-methylpyrazol-3-yl)-N-propan-2-ylprop-2-enamide?
The InChIKey is FTJGJZXVUDVTGB-AATRIKPKSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-11(2)16(9-4-10-17)13(18)6-5-12-7-8-14-15(12)3/h5-8,11,17H,4,9-10H2,1-3H3/b6-5+.
What are the key properties of (E)-N-(3-hydroxypropyl)-3-(2-methylpyrazol-3-yl)-N-propan-2-ylprop-2-enamide?
(E)-N-(3-hydroxypropyl)-3-(2-methylpyrazol-3-yl)-N-propan-2-ylprop-2-enamide has a molecular weight of 251.33 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-hydroxypropyl)-3-(2-methylpyrazol-3-yl)-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 54917485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).