(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-pyrazolo[1,5-a]pyrimidin-7-ylprop-2-enamide

C19H14ClFN6O — CID 56573682

IUPAC(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-pyrazolo[1,5-a]pyrimidin-7-ylprop-2-enamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)Nc1ccnc2ccnn12
InChIInChI=1S/C19H14ClFN6O/c1-12-15(19(20)26(25-12)14-4-2-13(21)3-5-14)6-7-18(28)24-17-8-10-22-16-9-11-23-27(16)17/h2-11H,1H3,(H,24,28)/b7-6+
InChIKeyDLSMGLUEFFVKGD-VOTSOKGWSA-N
MW396.81 g/mol
LogP3.67
Rot. Bonds4

About (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-pyrazolo[1,5-a]pyrimidin-7-ylprop-2-enamide

(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-pyrazolo[1,5-a]pyrimidin-7-ylprop-2-enamide (PubChem CID 56573682) has the molecular formula C19H14ClFN6O and a molecular weight of 396.81 g/mol. Its IUPAC name is (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-pyrazolo[1,5-a]pyrimidin-7-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-pyrazolo[1,5-a]pyrimidin-7-ylprop-2-enamide
PubChem CID56573682
Molecular FormulaC19H14ClFN6O
Molecular Weight396.81 g/mol
Exact Mass396.09
IUPAC Name(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-pyrazolo[1,5-a]pyrimidin-7-ylprop-2-enamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)Nc1ccnc2ccnn12
InChIInChI=1S/C19H14ClFN6O/c1-12-15(19(20)26(25-12)14-4-2-13(21)3-5-14)6-7-18(28)24-17-8-10-22-16-9-11-23-27(16)17/h2-11H,1H3,(H,24,28)/b7-6+
InChIKeyDLSMGLUEFFVKGD-VOTSOKGWSA-N
XLogP3.67
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.81
LogP ≤ 53.67
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)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-pyrazolo[1,5-a]pyrimidin-7-ylprop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-pyrazolo[1,5-a]pyrimidin-7-ylprop-2-enamide (CID 56573682) is (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-pyrazolo[1,5-a]pyrimidin-7-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-pyrazolo[1,5-a]pyrimidin-7-ylprop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-pyrazolo[1,5-a]pyrimidin-7-ylprop-2-enamide is Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)Nc1ccnc2ccnn12.
What is the InChIKey of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-pyrazolo[1,5-a]pyrimidin-7-ylprop-2-enamide?
The InChIKey is DLSMGLUEFFVKGD-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H14ClFN6O/c1-12-15(19(20)26(25-12)14-4-2-13(21)3-5-14)6-7-18(28)24-17-8-10-22-16-9-11-23-27(16)17/h2-11H,1H3,(H,24,28)/b7-6+.
What are the key properties of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-pyrazolo[1,5-a]pyrimidin-7-ylprop-2-enamide?
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-pyrazolo[1,5-a]pyrimidin-7-ylprop-2-enamide has a molecular weight of 396.81 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-pyrazolo[1,5-a]pyrimidin-7-ylprop-2-enamide is sourced from PubChem (CID 56573682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).