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

C14H13BrN4O — CID 106714997

IUPAC2-[(3-bromophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
SMILESCn1cc(C2=NN(Cc3cccc(Br)c3)C(=O)C2)cn1
InChIInChI=1S/C14H13BrN4O/c1-18-9-11(7-16-18)13-6-14(20)19(17-13)8-10-3-2-4-12(15)5-10/h2-5,7,9H,6,8H2,1H3
InChIKeyHIEPSCDZKYECBP-UHFFFAOYSA-N
MW333.19 g/mol
LogP2.32
Rot. Bonds3

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

2-[(3-bromophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one (PubChem CID 106714997) has the molecular formula C14H13BrN4O and a molecular weight of 333.19 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
PubChem CID106714997
Molecular FormulaC14H13BrN4O
Molecular Weight333.19 g/mol
Exact Mass332.03
IUPAC Name2-[(3-bromophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
SMILESCn1cc(C2=NN(Cc3cccc(Br)c3)C(=O)C2)cn1
InChIInChI=1S/C14H13BrN4O/c1-18-9-11(7-16-18)13-6-14(20)19(17-13)8-10-3-2-4-12(15)5-10/h2-5,7,9H,6,8H2,1H3
InChIKeyHIEPSCDZKYECBP-UHFFFAOYSA-N
XLogP2.32
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one?
The IUPAC name of 2-[(3-bromophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one (CID 106714997) is 2-[(3-bromophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one is Cn1cc(C2=NN(Cc3cccc(Br)c3)C(=O)C2)cn1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one?
The InChIKey is HIEPSCDZKYECBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O/c1-18-9-11(7-16-18)13-6-14(20)19(17-13)8-10-3-2-4-12(15)5-10/h2-5,7,9H,6,8H2,1H3.
What are the key properties of 2-[(3-bromophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one?
2-[(3-bromophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one has a molecular weight of 333.19 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one is sourced from PubChem (CID 106714997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).