2-[(4-fluorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one

C14H13FN4O — CID 106714991

IUPAC2-[(4-fluorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
SMILESCn1cc(C2=NN(Cc3ccc(F)cc3)C(=O)C2)cn1
InChIInChI=1S/C14H13FN4O/c1-18-9-11(7-16-18)13-6-14(20)19(17-13)8-10-2-4-12(15)5-3-10/h2-5,7,9H,6,8H2,1H3
InChIKeyBOGKZTCLKIHOSM-UHFFFAOYSA-N
MW272.28 g/mol
LogP1.70
Rot. Bonds3

About 2-[(4-fluorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one

2-[(4-fluorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one (PubChem CID 106714991) has the molecular formula C14H13FN4O and a molecular weight of 272.28 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
PubChem CID106714991
Molecular FormulaC14H13FN4O
Molecular Weight272.28 g/mol
Exact Mass272.11
IUPAC Name2-[(4-fluorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
SMILESCn1cc(C2=NN(Cc3ccc(F)cc3)C(=O)C2)cn1
InChIInChI=1S/C14H13FN4O/c1-18-9-11(7-16-18)13-6-14(20)19(17-13)8-10-2-4-12(15)5-3-10/h2-5,7,9H,6,8H2,1H3
InChIKeyBOGKZTCLKIHOSM-UHFFFAOYSA-N
XLogP1.70
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chlorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106714994
2-[(3-methylphenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106714990
2-[(3-bromophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106714997
2-(3-methylbutyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106714974
2-[(4-fluorophenyl)methyl]-5-propan-2-yl-4H-pyrazol-3-one
CID 60983087
5-ethyl-2-[(4-fluorophenyl)methyl]-4H-pyrazol-3-one
CID 55027833
2-[1-[(4-fluorophenyl)methyl]-5-oxo-4H-pyrazol-3-yl]acetic acid
CID 55172217
2-(2-bromophenyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106714963
2-cyclohexyl-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106714969
2-cycloheptyl-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106714970
2-(2-amino-4-chlorophenyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106715493
5-(1-methylpyrazol-4-yl)-2-(4-methyl-2-pyridinyl)-4H-pyrazol-3-one
CID 106714976

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one (CID 106714991) is 2-[(4-fluorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one is Cn1cc(C2=NN(Cc3ccc(F)cc3)C(=O)C2)cn1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one?
The InChIKey is BOGKZTCLKIHOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O/c1-18-9-11(7-16-18)13-6-14(20)19(17-13)8-10-2-4-12(15)5-3-10/h2-5,7,9H,6,8H2,1H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one?
2-[(4-fluorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one has a molecular weight of 272.28 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one is sourced from PubChem (CID 106714991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).