(E)-4-(dimethylamino)-1-[2-[3-(hydroxymethyl)phenyl]-6-propan-2-yl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]but-2-en-1-one

C27H33N5O2 — CID 177001951

IUPAC(E)-4-(dimethylamino)-1-[2-[3-(hydroxymethyl)phenyl]-6-propan-2-yl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]but-2-en-1-one
SMILESCC(C)C1Cn2nc(-c3cccc(CO)c3)c(-c3ccncc3)c2CN1C(=O)/C=C/CN(C)C
InChIInChI=1S/C27H33N5O2/c1-19(2)23-17-32-24(16-31(23)25(34)9-6-14-30(3)4)26(21-10-12-28-13-11-21)27(29-32)22-8-5-7-20(15-22)18-33/h5-13,15,19,23,33H,14,16-18H2,1-4H3/b9-6+
InChIKeyRTETUMJVTHCCJM-RMKNXTFCSA-N
MW459.59 g/mol
LogP3.59
Rot. Bonds7

About (E)-4-(dimethylamino)-1-[2-[3-(hydroxymethyl)phenyl]-6-propan-2-yl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[2-[3-(hydroxymethyl)phenyl]-6-propan-2-yl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]but-2-en-1-one (PubChem CID 177001951) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[2-[3-(hydroxymethyl)phenyl]-6-propan-2-yl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[2-[3-(hydroxymethyl)phenyl]-6-propan-2-yl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]but-2-en-1-one
PubChem CID177001951
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name(E)-4-(dimethylamino)-1-[2-[3-(hydroxymethyl)phenyl]-6-propan-2-yl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]but-2-en-1-one
SMILESCC(C)C1Cn2nc(-c3cccc(CO)c3)c(-c3ccncc3)c2CN1C(=O)/C=C/CN(C)C
InChIInChI=1S/C27H33N5O2/c1-19(2)23-17-32-24(16-31(23)25(34)9-6-14-30(3)4)26(21-10-12-28-13-11-21)27(29-32)22-8-5-7-20(15-22)18-33/h5-13,15,19,23,33H,14,16-18H2,1-4H3/b9-6+
InChIKeyRTETUMJVTHCCJM-RMKNXTFCSA-N
XLogP3.59
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (E)-4-(dimethylamino)-1-[2-[3-(hydroxymethyl)phenyl]-6-propan-2-yl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[2-[3-(hydroxymethyl)phenyl]-6-propan-2-yl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]but-2-en-1-one (CID 177001951) is (E)-4-(dimethylamino)-1-[2-[3-(hydroxymethyl)phenyl]-6-propan-2-yl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[2-[3-(hydroxymethyl)phenyl]-6-propan-2-yl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[2-[3-(hydroxymethyl)phenyl]-6-propan-2-yl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]but-2-en-1-one is CC(C)C1Cn2nc(-c3cccc(CO)c3)c(-c3ccncc3)c2CN1C(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-4-(dimethylamino)-1-[2-[3-(hydroxymethyl)phenyl]-6-propan-2-yl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]but-2-en-1-one?
The InChIKey is RTETUMJVTHCCJM-RMKNXTFCSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-19(2)23-17-32-24(16-31(23)25(34)9-6-14-30(3)4)26(21-10-12-28-13-11-21)27(29-32)22-8-5-7-20(15-22)18-33/h5-13,15,19,23,33H,14,16-18H2,1-4H3/b9-6+.
What are the key properties of (E)-4-(dimethylamino)-1-[2-[3-(hydroxymethyl)phenyl]-6-propan-2-yl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[2-[3-(hydroxymethyl)phenyl]-6-propan-2-yl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]but-2-en-1-one has a molecular weight of 459.59 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[2-[3-(hydroxymethyl)phenyl]-6-propan-2-yl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]but-2-en-1-one is sourced from PubChem (CID 177001951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).