5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-[2-methyl-4-[(Z)-prop-1-enyl]iminopent-2-en-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

C32H38FN5O2 — CID 176938827

IUPAC5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-[2-methyl-4-[(Z)-prop-1-enyl]iminopent-2-en-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESC/C=C\N=C(/C)C(=C(C)C)c1[nH]n2c(=O)cc(-c3ccc(C4CCCCC4)cc3)nc2c1C(=O)N1CC(CF)C1
InChIInChI=1S/C32H38FN5O2/c1-5-15-34-21(4)28(20(2)3)30-29(32(40)37-18-22(17-33)19-37)31-35-26(16-27(39)38(31)36-30)25-13-11-24(12-14-25)23-9-7-6-8-10-23/h5,11-16,22-23,36H,6-10,17-19H2,1-4H3/b15-5-,34-21+
InChIKeyPJOIMJVUEGCSKF-YREIIIPKSA-N
MW543.69 g/mol
LogP6.57
Rot. Bonds7

About 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-[2-methyl-4-[(Z)-prop-1-enyl]iminopent-2-en-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-[2-methyl-4-[(Z)-prop-1-enyl]iminopent-2-en-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 176938827) has the molecular formula C32H38FN5O2 and a molecular weight of 543.69 g/mol. Its IUPAC name is 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-[2-methyl-4-[(Z)-prop-1-enyl]iminopent-2-en-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-[2-methyl-4-[(Z)-prop-1-enyl]iminopent-2-en-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID176938827
Molecular FormulaC32H38FN5O2
Molecular Weight543.69 g/mol
Exact Mass543.30
IUPAC Name5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-[2-methyl-4-[(Z)-prop-1-enyl]iminopent-2-en-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESC/C=C\N=C(/C)C(=C(C)C)c1[nH]n2c(=O)cc(-c3ccc(C4CCCCC4)cc3)nc2c1C(=O)N1CC(CF)C1
InChIInChI=1S/C32H38FN5O2/c1-5-15-34-21(4)28(20(2)3)30-29(32(40)37-18-22(17-33)19-37)31-35-26(16-27(39)38(31)36-30)25-13-11-24(12-14-25)23-9-7-6-8-10-23/h5,11-16,22-23,36H,6-10,17-19H2,1-4H3/b15-5-,34-21+
InChIKeyPJOIMJVUEGCSKF-YREIIIPKSA-N
XLogP6.57
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-[2-methyl-4-[(Z)-prop-1-enyl]iminopent-2-en-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-[2-methyl-4-[(Z)-prop-1-enyl]iminopent-2-en-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 176938827) is 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-[2-methyl-4-[(Z)-prop-1-enyl]iminopent-2-en-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-[2-methyl-4-[(Z)-prop-1-enyl]iminopent-2-en-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-[2-methyl-4-[(Z)-prop-1-enyl]iminopent-2-en-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is C/C=C\N=C(/C)C(=C(C)C)c1[nH]n2c(=O)cc(-c3ccc(C4CCCCC4)cc3)nc2c1C(=O)N1CC(CF)C1.
What is the InChIKey of 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-[2-methyl-4-[(Z)-prop-1-enyl]iminopent-2-en-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is PJOIMJVUEGCSKF-YREIIIPKSA-N. The full InChI is InChI=1S/C32H38FN5O2/c1-5-15-34-21(4)28(20(2)3)30-29(32(40)37-18-22(17-33)19-37)31-35-26(16-27(39)38(31)36-30)25-13-11-24(12-14-25)23-9-7-6-8-10-23/h5,11-16,22-23,36H,6-10,17-19H2,1-4H3/b15-5-,34-21+.
What are the key properties of 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-[2-methyl-4-[(Z)-prop-1-enyl]iminopent-2-en-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-[2-methyl-4-[(Z)-prop-1-enyl]iminopent-2-en-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 543.69 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-[2-methyl-4-[(Z)-prop-1-enyl]iminopent-2-en-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 176938827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).