N-(2-hydroxy-2,3-dimethylpentyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide

C19H25N3O2 — CID 111463582

IUPACN-(2-hydroxy-2,3-dimethylpentyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCCC(C)C(C)(O)CNC(=O)C=Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C19H25N3O2/c1-4-15(2)19(3,24)14-20-18(23)11-10-16-12-21-22(13-16)17-8-6-5-7-9-17/h5-13,15,24H,4,14H2,1-3H3,(H,20,23)
InChIKeyNKEHZANFFRNBQV-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.80
Rot. Bonds7

About N-(2-hydroxy-2,3-dimethylpentyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide

N-(2-hydroxy-2,3-dimethylpentyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 111463582) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is N-(2-hydroxy-2,3-dimethylpentyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-hydroxy-2,3-dimethylpentyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID111463582
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC NameN-(2-hydroxy-2,3-dimethylpentyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCCC(C)C(C)(O)CNC(=O)C=Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C19H25N3O2/c1-4-15(2)19(3,24)14-20-18(23)11-10-16-12-21-22(13-16)17-8-6-5-7-9-17/h5-13,15,24H,4,14H2,1-3H3,(H,20,23)
InChIKeyNKEHZANFFRNBQV-UHFFFAOYSA-N
XLogP2.80
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.80
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)-N-butyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 47118618
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 8547505
(E)-N-(3-methyl-2-morpholin-4-ylbutyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 55519710
benzyl 2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]acetate
CID 26831536
N-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 76869053
N-(2-hydroxy-2,3-dimethylpentyl)-4-(4-methylpyrazol-1-yl)benzamide
CID 111446448
(E)-3-(1-phenylpyrazol-4-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide
CID 42923712
(E)-N-[2-(4-bromoanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 55878754
N-(2,2-diphenylpropyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 74290300
(E)-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9092068
(E)-N-(1-hydroxypropan-2-yl)-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 109388413
(E)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9144010

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2,3-dimethylpentyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of N-(2-hydroxy-2,3-dimethylpentyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide (CID 111463582) is N-(2-hydroxy-2,3-dimethylpentyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for N-(2-hydroxy-2,3-dimethylpentyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for N-(2-hydroxy-2,3-dimethylpentyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide is CCC(C)C(C)(O)CNC(=O)C=Cc1cnn(-c2ccccc2)c1.
What is the InChIKey of N-(2-hydroxy-2,3-dimethylpentyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is NKEHZANFFRNBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-4-15(2)19(3,24)14-20-18(23)11-10-16-12-21-22(13-16)17-8-6-5-7-9-17/h5-13,15,24H,4,14H2,1-3H3,(H,20,23).
What are the key properties of N-(2-hydroxy-2,3-dimethylpentyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
N-(2-hydroxy-2,3-dimethylpentyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 327.43 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2,3-dimethylpentyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 111463582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).