2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]indene-1,3-dione

C20H13ClN2O2 — CID 4247636

IUPAC2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]indene-1,3-dione
SMILESCc1nn(-c2ccccc2)c(Cl)c1C=C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H13ClN2O2/c1-12-16(20(21)23(22-12)13-7-3-2-4-8-13)11-17-18(24)14-9-5-6-10-15(14)19(17)25/h2-11H,1H3
InChIKeyCMFFDDXIHKDCMP-UHFFFAOYSA-N
MW348.79 g/mol
LogP4.30
Rot. Bonds2

About 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]indene-1,3-dione

2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]indene-1,3-dione (PubChem CID 4247636) has the molecular formula C20H13ClN2O2 and a molecular weight of 348.79 g/mol. Its IUPAC name is 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]indene-1,3-dione
PubChem CID4247636
Molecular FormulaC20H13ClN2O2
Molecular Weight348.79 g/mol
Exact Mass348.07
IUPAC Name2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]indene-1,3-dione
SMILESCc1nn(-c2ccccc2)c(Cl)c1C=C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H13ClN2O2/c1-12-16(20(21)23(22-12)13-7-3-2-4-8-13)11-17-18(24)14-9-5-6-10-15(14)19(17)25/h2-11H,1H3
InChIKeyCMFFDDXIHKDCMP-UHFFFAOYSA-N
XLogP4.30
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]indene-1,3-dione?
The IUPAC name of 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]indene-1,3-dione (CID 4247636) is 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]indene-1,3-dione?
The canonical SMILES for 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]indene-1,3-dione is Cc1nn(-c2ccccc2)c(Cl)c1C=C1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]indene-1,3-dione?
The InChIKey is CMFFDDXIHKDCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O2/c1-12-16(20(21)23(22-12)13-7-3-2-4-8-13)11-17-18(24)14-9-5-6-10-15(14)19(17)25/h2-11H,1H3.
What are the key properties of 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]indene-1,3-dione?
2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]indene-1,3-dione has a molecular weight of 348.79 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]indene-1,3-dione is sourced from PubChem (CID 4247636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).