(E)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

C17H20F3N5O — CID 19297741

IUPAC(E)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)NCCCn2nc(C(F)(F)F)cc2C2CC2)cn1
InChIInChI=1S/C17H20F3N5O/c1-24-11-12(10-22-24)3-6-16(26)21-7-2-8-25-14(13-4-5-13)9-15(23-25)17(18,19)20/h3,6,9-11,13H,2,4-5,7-8H2,1H3,(H,21,26)/b6-3+
InChIKeyOYXCOKIWUZELRA-ZZXKWVIFSA-N
MW367.38 g/mol
LogP2.73
Rot. Bonds7

About (E)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

(E)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 19297741) has the molecular formula C17H20F3N5O and a molecular weight of 367.38 g/mol. Its IUPAC name is (E)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
PubChem CID19297741
Molecular FormulaC17H20F3N5O
Molecular Weight367.38 g/mol
Exact Mass367.16
IUPAC Name(E)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)NCCCn2nc(C(F)(F)F)cc2C2CC2)cn1
InChIInChI=1S/C17H20F3N5O/c1-24-11-12(10-22-24)3-6-16(26)21-7-2-8-25-14(13-4-5-13)9-15(23-25)17(18,19)20/h3,6,9-11,13H,2,4-5,7-8H2,1H3,(H,21,26)/b6-3+
InChIKeyOYXCOKIWUZELRA-ZZXKWVIFSA-N
XLogP2.73
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.73
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (CID 19297741) is (E)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is Cn1cc(/C=C/C(=O)NCCCn2nc(C(F)(F)F)cc2C2CC2)cn1.
What is the InChIKey of (E)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is OYXCOKIWUZELRA-ZZXKWVIFSA-N. The full InChI is InChI=1S/C17H20F3N5O/c1-24-11-12(10-22-24)3-6-16(26)21-7-2-8-25-14(13-4-5-13)9-15(23-25)17(18,19)20/h3,6,9-11,13H,2,4-5,7-8H2,1H3,(H,21,26)/b6-3+.
What are the key properties of (E)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
(E)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 367.38 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 19297741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).