(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide

C17H20ClN3O2 — CID 110001018

IUPAC(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)NC(C)(C)CO
InChIInChI=1S/C17H20ClN3O2/c1-12-14(9-10-15(23)19-17(2,3)11-22)16(18)21(20-12)13-7-5-4-6-8-13/h4-10,22H,11H2,1-3H3,(H,19,23)/b10-9+
InChIKeyAHVTVENUSIGXCZ-MDZDMXLPSA-N
MW333.82 g/mol
LogP2.73
Rot. Bonds5

About (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide

(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide (PubChem CID 110001018) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
PubChem CID110001018
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)NC(C)(C)CO
InChIInChI=1S/C17H20ClN3O2/c1-12-14(9-10-15(23)19-17(2,3)11-22)16(18)21(20-12)13-7-5-4-6-8-13/h4-10,22H,11H2,1-3H3,(H,19,23)/b10-9+
InChIKeyAHVTVENUSIGXCZ-MDZDMXLPSA-N
XLogP2.73
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.73
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

(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 110000927
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
CID 110886383
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one
CID 6048412
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7583106
methyl 1-[[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylate
CID 78850276
propan-2-yl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 35538457
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(cyclopropylmethyl)-N-ethylprop-2-enamide
CID 86939441
[2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 46796434
(2-morpholin-4-yl-2-oxoethyl) (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7583296
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
CID 26645031
S-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enyl] ethanethioate
CID 169458546
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 46796400

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide (CID 110001018) is (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide is Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)NC(C)(C)CO.
What is the InChIKey of (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide?
The InChIKey is AHVTVENUSIGXCZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-12-14(9-10-15(23)19-17(2,3)11-22)16(18)21(20-12)13-7-5-4-6-8-13/h4-10,22H,11H2,1-3H3,(H,19,23)/b10-9+.
What are the key properties of (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide?
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide has a molecular weight of 333.82 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide is sourced from PubChem (CID 110001018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).