4-[1-[1-(6-fluorocyclohexa-1,5-dien-1-yl)ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one

C16H17FN4O — CID 166701367

IUPAC4-[1-[1-(6-fluorocyclohexa-1,5-dien-1-yl)ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2cnn(C(C)C3=CCCC=C3F)c2)cc(=O)[nH]1
InChIInChI=1S/C16H17FN4O/c1-10(13-5-3-4-6-14(13)17)21-9-12(8-18-21)15-7-16(22)20-11(2)19-15/h5-10H,3-4H2,1-2H3,(H,19,20,22)
InChIKeyCTFIVPKHVYWSFL-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.08
Rot. Bonds3

About 4-[1-[1-(6-fluorocyclohexa-1,5-dien-1-yl)ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one

4-[1-[1-(6-fluorocyclohexa-1,5-dien-1-yl)ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 166701367) has the molecular formula C16H17FN4O and a molecular weight of 300.34 g/mol. Its IUPAC name is 4-[1-[1-(6-fluorocyclohexa-1,5-dien-1-yl)ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-[1-(6-fluorocyclohexa-1,5-dien-1-yl)ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID166701367
Molecular FormulaC16H17FN4O
Molecular Weight300.34 g/mol
Exact Mass300.14
IUPAC Name4-[1-[1-(6-fluorocyclohexa-1,5-dien-1-yl)ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2cnn(C(C)C3=CCCC=C3F)c2)cc(=O)[nH]1
InChIInChI=1S/C16H17FN4O/c1-10(13-5-3-4-6-14(13)17)21-9-12(8-18-21)15-7-16(22)20-11(2)19-15/h5-10H,3-4H2,1-2H3,(H,19,20,22)
InChIKeyCTFIVPKHVYWSFL-UHFFFAOYSA-N
XLogP3.08
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(6-fluorocyclohexa-1,5-dien-1-yl)ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-[1-(6-fluorocyclohexa-1,5-dien-1-yl)ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one (CID 166701367) is 4-[1-[1-(6-fluorocyclohexa-1,5-dien-1-yl)ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-[1-(6-fluorocyclohexa-1,5-dien-1-yl)ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-[1-(6-fluorocyclohexa-1,5-dien-1-yl)ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(-c2cnn(C(C)C3=CCCC=C3F)c2)cc(=O)[nH]1.
What is the InChIKey of 4-[1-[1-(6-fluorocyclohexa-1,5-dien-1-yl)ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is CTFIVPKHVYWSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O/c1-10(13-5-3-4-6-14(13)17)21-9-12(8-18-21)15-7-16(22)20-11(2)19-15/h5-10H,3-4H2,1-2H3,(H,19,20,22).
What are the key properties of 4-[1-[1-(6-fluorocyclohexa-1,5-dien-1-yl)ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
4-[1-[1-(6-fluorocyclohexa-1,5-dien-1-yl)ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 300.34 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(6-fluorocyclohexa-1,5-dien-1-yl)ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 166701367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).