(E)-N-[2-(3-cyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C19H16F3N5O2 — CID 176734352

IUPAC(E)-N-[2-(3-cyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#Cc1cnn2c1CN(C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C19H16F3N5O2/c20-19(21,22)15-4-1-13(2-5-15)3-6-17(28)24-11-18(29)26-7-8-27-16(12-26)14(9-23)10-25-27/h1-6,10H,7-8,11-12H2,(H,24,28)/b6-3+
InChIKeyIQKXXIRQROTVRQ-ZZXKWVIFSA-N
MW403.36 g/mol
LogP1.95
Rot. Bonds4

About (E)-N-[2-(3-cyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[2-(3-cyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 176734352) has the molecular formula C19H16F3N5O2 and a molecular weight of 403.36 g/mol. Its IUPAC name is (E)-N-[2-(3-cyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3-cyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID176734352
Molecular FormulaC19H16F3N5O2
Molecular Weight403.36 g/mol
Exact Mass403.13
IUPAC Name(E)-N-[2-(3-cyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#Cc1cnn2c1CN(C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C19H16F3N5O2/c20-19(21,22)15-4-1-13(2-5-15)3-6-17(28)24-11-18(29)26-7-8-27-16(12-26)14(9-23)10-25-27/h1-6,10H,7-8,11-12H2,(H,24,28)/b6-3+
InChIKeyIQKXXIRQROTVRQ-ZZXKWVIFSA-N
XLogP1.95
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-[2-(3-cyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3-cyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(3-cyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 176734352) is (E)-N-[2-(3-cyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3-cyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(3-cyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is N#Cc1cnn2c1CN(C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of (E)-N-[2-(3-cyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is IQKXXIRQROTVRQ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C19H16F3N5O2/c20-19(21,22)15-4-1-13(2-5-15)3-6-17(28)24-11-18(29)26-7-8-27-16(12-26)14(9-23)10-25-27/h1-6,10H,7-8,11-12H2,(H,24,28)/b6-3+.
What are the key properties of (E)-N-[2-(3-cyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2-(3-cyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 403.36 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3-cyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 176734352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).