(E)-1-[7-(cyclopentylamino)-2-(4-fluorophenyl)-4,5-dihydropyrazolo[1,5-c]pyrimidin-3-yl]-3-(dimethylamino)prop-2-en-1-one

C22H26FN5O — CID 11440848

IUPAC(E)-1-[7-(cyclopentylamino)-2-(4-fluorophenyl)-4,5-dihydropyrazolo[1,5-c]pyrimidin-3-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1c(-c2ccc(F)cc2)nn2c1CCN=C2NC1CCCC1
InChIInChI=1S/C22H26FN5O/c1-27(2)14-12-19(29)20-18-11-13-24-22(25-17-5-3-4-6-17)28(18)26-21(20)15-7-9-16(23)10-8-15/h7-10,12,14,17H,3-6,11,13H2,1-2H3,(H,24,25)/b14-12+
InChIKeyMQHRGGHGMBQGSB-WYMLVPIESA-N
MW395.48 g/mol
LogP3.24
Rot. Bonds5

About (E)-1-[7-(cyclopentylamino)-2-(4-fluorophenyl)-4,5-dihydropyrazolo[1,5-c]pyrimidin-3-yl]-3-(dimethylamino)prop-2-en-1-one

(E)-1-[7-(cyclopentylamino)-2-(4-fluorophenyl)-4,5-dihydropyrazolo[1,5-c]pyrimidin-3-yl]-3-(dimethylamino)prop-2-en-1-one (PubChem CID 11440848) has the molecular formula C22H26FN5O and a molecular weight of 395.48 g/mol. Its IUPAC name is (E)-1-[7-(cyclopentylamino)-2-(4-fluorophenyl)-4,5-dihydropyrazolo[1,5-c]pyrimidin-3-yl]-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[7-(cyclopentylamino)-2-(4-fluorophenyl)-4,5-dihydropyrazolo[1,5-c]pyrimidin-3-yl]-3-(dimethylamino)prop-2-en-1-one
PubChem CID11440848
Molecular FormulaC22H26FN5O
Molecular Weight395.48 g/mol
Exact Mass395.21
IUPAC Name(E)-1-[7-(cyclopentylamino)-2-(4-fluorophenyl)-4,5-dihydropyrazolo[1,5-c]pyrimidin-3-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1c(-c2ccc(F)cc2)nn2c1CCN=C2NC1CCCC1
InChIInChI=1S/C22H26FN5O/c1-27(2)14-12-19(29)20-18-11-13-24-22(25-17-5-3-4-6-17)28(18)26-21(20)15-7-9-16(23)10-8-15/h7-10,12,14,17H,3-6,11,13H2,1-2H3,(H,24,25)/b14-12+
InChIKeyMQHRGGHGMBQGSB-WYMLVPIESA-N
XLogP3.24
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.24
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)-1-[7-(cyclopentylamino)-2-(4-fluorophenyl)-4,5-dihydropyrazolo[1,5-c]pyrimidin-3-yl]-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-[7-(cyclopentylamino)-2-(4-fluorophenyl)-4,5-dihydropyrazolo[1,5-c]pyrimidin-3-yl]-3-(dimethylamino)prop-2-en-1-one (CID 11440848) is (E)-1-[7-(cyclopentylamino)-2-(4-fluorophenyl)-4,5-dihydropyrazolo[1,5-c]pyrimidin-3-yl]-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[7-(cyclopentylamino)-2-(4-fluorophenyl)-4,5-dihydropyrazolo[1,5-c]pyrimidin-3-yl]-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-[7-(cyclopentylamino)-2-(4-fluorophenyl)-4,5-dihydropyrazolo[1,5-c]pyrimidin-3-yl]-3-(dimethylamino)prop-2-en-1-one is CN(C)/C=C/C(=O)c1c(-c2ccc(F)cc2)nn2c1CCN=C2NC1CCCC1.
What is the InChIKey of (E)-1-[7-(cyclopentylamino)-2-(4-fluorophenyl)-4,5-dihydropyrazolo[1,5-c]pyrimidin-3-yl]-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is MQHRGGHGMBQGSB-WYMLVPIESA-N. The full InChI is InChI=1S/C22H26FN5O/c1-27(2)14-12-19(29)20-18-11-13-24-22(25-17-5-3-4-6-17)28(18)26-21(20)15-7-9-16(23)10-8-15/h7-10,12,14,17H,3-6,11,13H2,1-2H3,(H,24,25)/b14-12+.
What are the key properties of (E)-1-[7-(cyclopentylamino)-2-(4-fluorophenyl)-4,5-dihydropyrazolo[1,5-c]pyrimidin-3-yl]-3-(dimethylamino)prop-2-en-1-one?
(E)-1-[7-(cyclopentylamino)-2-(4-fluorophenyl)-4,5-dihydropyrazolo[1,5-c]pyrimidin-3-yl]-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 395.48 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[7-(cyclopentylamino)-2-(4-fluorophenyl)-4,5-dihydropyrazolo[1,5-c]pyrimidin-3-yl]-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 11440848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).