N-(4-cyanophenyl)-N-cyclopropyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide

C22H18N4O — CID 154751307

IUPACN-(4-cyanophenyl)-N-cyclopropyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESN#Cc1ccc(N(C(=O)C=Cc2cnn(-c3ccccc3)c2)C2CC2)cc1
InChIInChI=1S/C22H18N4O/c23-14-17-6-9-20(10-7-17)26(21-11-12-21)22(27)13-8-18-15-24-25(16-18)19-4-2-1-3-5-19/h1-10,13,15-16,21H,11-12H2
InChIKeyJJRMRSPARRAQGL-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.95
Rot. Bonds5

About N-(4-cyanophenyl)-N-cyclopropyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide

N-(4-cyanophenyl)-N-cyclopropyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 154751307) has the molecular formula C22H18N4O and a molecular weight of 354.41 g/mol. Its IUPAC name is N-(4-cyanophenyl)-N-cyclopropyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-N-cyclopropyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID154751307
Molecular FormulaC22H18N4O
Molecular Weight354.41 g/mol
Exact Mass354.15
IUPAC NameN-(4-cyanophenyl)-N-cyclopropyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESN#Cc1ccc(N(C(=O)C=Cc2cnn(-c3ccccc3)c2)C2CC2)cc1
InChIInChI=1S/C22H18N4O/c23-14-17-6-9-20(10-7-17)26(21-11-12-21)22(27)13-8-18-15-24-25(16-18)19-4-2-1-3-5-19/h1-10,13,15-16,21H,11-12H2
InChIKeyJJRMRSPARRAQGL-UHFFFAOYSA-N
XLogP3.95
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-N-cyclopropyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of N-(4-cyanophenyl)-N-cyclopropyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide (CID 154751307) is N-(4-cyanophenyl)-N-cyclopropyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for N-(4-cyanophenyl)-N-cyclopropyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for N-(4-cyanophenyl)-N-cyclopropyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide is N#Cc1ccc(N(C(=O)C=Cc2cnn(-c3ccccc3)c2)C2CC2)cc1.
What is the InChIKey of N-(4-cyanophenyl)-N-cyclopropyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is JJRMRSPARRAQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O/c23-14-17-6-9-20(10-7-17)26(21-11-12-21)22(27)13-8-18-15-24-25(16-18)19-4-2-1-3-5-19/h1-10,13,15-16,21H,11-12H2.
What are the key properties of N-(4-cyanophenyl)-N-cyclopropyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
N-(4-cyanophenyl)-N-cyclopropyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 354.41 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-N-cyclopropyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 154751307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).