(E)-N-butyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide

C16H19N3O — CID 47118618

IUPAC(E)-N-butyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCCCCNC(=O)/C=C/c1cnn(-c2ccccc2)c1
InChIInChI=1S/C16H19N3O/c1-2-3-11-17-16(20)10-9-14-12-18-19(13-14)15-7-5-4-6-8-15/h4-10,12-13H,2-3,11H2,1H3,(H,17,20)/b10-9+
InChIKeyKNBDPPDAXKEZMI-MDZDMXLPSA-N
MW269.35 g/mol
LogP2.80
Rot. Bonds6

About (E)-N-butyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide

(E)-N-butyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 47118618) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is (E)-N-butyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-butyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID47118618
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name(E)-N-butyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCCCCNC(=O)/C=C/c1cnn(-c2ccccc2)c1
InChIInChI=1S/C16H19N3O/c1-2-3-11-17-16(20)10-9-14-12-18-19(13-14)15-7-5-4-6-8-15/h4-10,12-13H,2-3,11H2,1H3,(H,17,20)/b10-9+
InChIKeyKNBDPPDAXKEZMI-MDZDMXLPSA-N
XLogP2.80
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 8547505
N-(2-hydroxy-2,3-dimethylpentyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 111463582
benzyl 2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]acetate
CID 26831536
(E)-N-(2-ethyl-6-methylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 46615951
(E)-N-[(4-fluoro-3-methylphenyl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 33305743
(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 8944723
(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 170877893
3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 169482421
ethyl (E)-3-[4-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate
CID 27902755
(E)-N-[2-(4-bromoanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 55878754
(E)-3-(1-phenylpyrazol-4-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide
CID 42923712
N-[4-(1-phenylpyrazol-4-yl)but-3-enyl]acetamide
CID 170489404

Frequently Asked Questions

What is the IUPAC name of (E)-N-butyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-butyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide (CID 47118618) is (E)-N-butyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-butyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-butyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide is CCCCNC(=O)/C=C/c1cnn(-c2ccccc2)c1.
What is the InChIKey of (E)-N-butyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is KNBDPPDAXKEZMI-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H19N3O/c1-2-3-11-17-16(20)10-9-14-12-18-19(13-14)15-7-5-4-6-8-15/h4-10,12-13H,2-3,11H2,1H3,(H,17,20)/b10-9+.
What are the key properties of (E)-N-butyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
(E)-N-butyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 269.35 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 47118618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).