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

C14H13ClN4O — CID 106714994

IUPAC2-[(3-chlorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
SMILESCn1cc(C2=NN(Cc3cccc(Cl)c3)C(=O)C2)cn1
InChIInChI=1S/C14H13ClN4O/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
InChIKeyBQZGIGKFIGIBLT-UHFFFAOYSA-N
MW288.74 g/mol
LogP2.21
Rot. Bonds3

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

2-[(3-chlorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one (PubChem CID 106714994) has the molecular formula C14H13ClN4O and a molecular weight of 288.74 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
PubChem CID106714994
Molecular FormulaC14H13ClN4O
Molecular Weight288.74 g/mol
Exact Mass288.08
IUPAC Name2-[(3-chlorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
SMILESCn1cc(C2=NN(Cc3cccc(Cl)c3)C(=O)C2)cn1
InChIInChI=1S/C14H13ClN4O/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
InChIKeyBQZGIGKFIGIBLT-UHFFFAOYSA-N
XLogP2.21
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(4-fluorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106714991
2-(3-methylbutyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106714974
2-(2-amino-4-chlorophenyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106715493
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 9183476
2-cycloheptyl-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106714970
2-cyclohexyl-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106714969
2-[(3-chlorophenyl)methyl]-4,5-dimethyl-4H-pyrazol-3-one
CID 63278573
2-(2-bromophenyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106714963
4-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-1-methylpyrazole
CID 66050323
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-[(3-chlorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one (CID 106714994) is 2-[(3-chlorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one is Cn1cc(C2=NN(Cc3cccc(Cl)c3)C(=O)C2)cn1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one?
The InChIKey is BQZGIGKFIGIBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O/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-chlorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one?
2-[(3-chlorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one has a molecular weight of 288.74 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one is sourced from PubChem (CID 106714994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).