N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]prop-2-enamide

C13H16F3N3O — CID 166419837

IUPACN-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]prop-2-enamide
SMILESC=CC(=O)N(Cc1cc2n(n1)CCC2)[C@H](C)C(F)(F)F
InChIInChI=1S/C13H16F3N3O/c1-3-12(20)18(9(2)13(14,15)16)8-10-7-11-5-4-6-19(11)17-10/h3,7,9H,1,4-6,8H2,2H3/t9-/m1/s1
InChIKeyHTAIJQXBKHMXPS-SECBINFHSA-N
MW287.29 g/mol
LogP2.29
Rot. Bonds4

About N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]prop-2-enamide

N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]prop-2-enamide (PubChem CID 166419837) has the molecular formula C13H16F3N3O and a molecular weight of 287.29 g/mol. Its IUPAC name is N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]prop-2-enamide
PubChem CID166419837
Molecular FormulaC13H16F3N3O
Molecular Weight287.29 g/mol
Exact Mass287.12
IUPAC NameN-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]prop-2-enamide
SMILESC=CC(=O)N(Cc1cc2n(n1)CCC2)[C@H](C)C(F)(F)F
InChIInChI=1S/C13H16F3N3O/c1-3-12(20)18(9(2)13(14,15)16)8-10-7-11-5-4-6-19(11)17-10/h3,7,9H,1,4-6,8H2,2H3/t9-/m1/s1
InChIKeyHTAIJQXBKHMXPS-SECBINFHSA-N
XLogP2.29
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]prop-2-enamide?
The IUPAC name of N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]prop-2-enamide (CID 166419837) is N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]prop-2-enamide.
What is the SMILES notation for N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]prop-2-enamide?
The canonical SMILES for N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]prop-2-enamide is C=CC(=O)N(Cc1cc2n(n1)CCC2)[C@H](C)C(F)(F)F.
What is the InChIKey of N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]prop-2-enamide?
The InChIKey is HTAIJQXBKHMXPS-SECBINFHSA-N. The full InChI is InChI=1S/C13H16F3N3O/c1-3-12(20)18(9(2)13(14,15)16)8-10-7-11-5-4-6-19(11)17-10/h3,7,9H,1,4-6,8H2,2H3/t9-/m1/s1.
What are the key properties of N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]prop-2-enamide?
N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]prop-2-enamide has a molecular weight of 287.29 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]prop-2-enamide is sourced from PubChem (CID 166419837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).