(E)-N-[3-(3-cyanopropoxy)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide

C22H20N4O2 — CID 55879470

IUPAC(E)-N-[3-(3-cyanopropoxy)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESN#CCCCOc1cccc(NC(=O)/C=C/c2cnn(-c3ccccc3)c2)c1
InChIInChI=1S/C22H20N4O2/c23-13-4-5-14-28-21-10-6-7-19(15-21)25-22(27)12-11-18-16-24-26(17-18)20-8-2-1-3-9-20/h1-3,6-12,15-17H,4-5,14H2,(H,25,27)/b12-11+
InChIKeyQHRPWOZEDADFRI-VAWYXSNFSA-N
MW372.43 g/mol
LogP4.21
Rot. Bonds8

About (E)-N-[3-(3-cyanopropoxy)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide

(E)-N-[3-(3-cyanopropoxy)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 55879470) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is (E)-N-[3-(3-cyanopropoxy)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(3-cyanopropoxy)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID55879470
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name(E)-N-[3-(3-cyanopropoxy)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESN#CCCCOc1cccc(NC(=O)/C=C/c2cnn(-c3ccccc3)c2)c1
InChIInChI=1S/C22H20N4O2/c23-13-4-5-14-28-21-10-6-7-19(15-21)25-22(27)12-11-18-16-24-26(17-18)20-8-2-1-3-9-20/h1-3,6-12,15-17H,4-5,14H2,(H,25,27)/b12-11+
InChIKeyQHRPWOZEDADFRI-VAWYXSNFSA-N
XLogP4.21
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-(3-cyanopropoxy)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 60532657
(E)-N-[3-(3-cyanopropoxy)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 94619029
(E)-N-(3-methylsulfanylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9072683
(E)-3-(1-phenylpyrazol-4-yl)-N-pyridin-4-ylprop-2-enamide
CID 37217328
N-[3-(3-cyanopropoxy)phenyl]-3-(2-ethoxyphenyl)prop-2-enamide
CID 75841576
(E)-N-(3-nitrophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9070905
N-[3-(3-cyanopropoxy)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 55879339
(E)-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 27163859
(E)-N-(3-butoxyphenyl)-3-phenylprop-2-enamide
CID 17094994
(E)-N-[3-(4-chlorobutoxy)phenyl]-3-phenylprop-2-enamide
CID 135337273
N-[3-(4-chlorobutoxy)phenyl]-3-phenylprop-2-enamide
CID 142433214
(E)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 8589933

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(3-cyanopropoxy)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[3-(3-cyanopropoxy)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide (CID 55879470) is (E)-N-[3-(3-cyanopropoxy)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(3-cyanopropoxy)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-(3-cyanopropoxy)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide is N#CCCCOc1cccc(NC(=O)/C=C/c2cnn(-c3ccccc3)c2)c1.
What is the InChIKey of (E)-N-[3-(3-cyanopropoxy)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is QHRPWOZEDADFRI-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H20N4O2/c23-13-4-5-14-28-21-10-6-7-19(15-21)25-22(27)12-11-18-16-24-26(17-18)20-8-2-1-3-9-20/h1-3,6-12,15-17H,4-5,14H2,(H,25,27)/b12-11+.
What are the key properties of (E)-N-[3-(3-cyanopropoxy)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
(E)-N-[3-(3-cyanopropoxy)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 372.43 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(3-cyanopropoxy)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 55879470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).