6-bromo-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one

C16H11BrN2O3 — CID 91969592

IUPAC6-bromo-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one
SMILESCn1cc(C=CC(=O)c2cc3cc(Br)ccc3oc2=O)cn1
InChIInChI=1S/C16H11BrN2O3/c1-19-9-10(8-18-19)2-4-14(20)13-7-11-6-12(17)3-5-15(11)22-16(13)21/h2-9H,1H3
InChIKeyHGMPLECTHZLUNI-UHFFFAOYSA-N
MW359.18 g/mol
LogP3.19
Rot. Bonds3

About 6-bromo-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one

6-bromo-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one (PubChem CID 91969592) has the molecular formula C16H11BrN2O3 and a molecular weight of 359.18 g/mol. Its IUPAC name is 6-bromo-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one.

Molecular Properties

Compound Name6-bromo-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one
PubChem CID91969592
Molecular FormulaC16H11BrN2O3
Molecular Weight359.18 g/mol
Exact Mass358.00
IUPAC Name6-bromo-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one
SMILESCn1cc(C=CC(=O)c2cc3cc(Br)ccc3oc2=O)cn1
InChIInChI=1S/C16H11BrN2O3/c1-19-9-10(8-18-19)2-4-14(20)13-7-11-6-12(17)3-5-15(11)22-16(13)21/h2-9H,1H3
InChIKeyHGMPLECTHZLUNI-UHFFFAOYSA-N
XLogP3.19
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one?
The IUPAC name of 6-bromo-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one (CID 91969592) is 6-bromo-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one.
What is the SMILES notation for 6-bromo-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one?
The canonical SMILES for 6-bromo-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one is Cn1cc(C=CC(=O)c2cc3cc(Br)ccc3oc2=O)cn1.
What is the InChIKey of 6-bromo-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one?
The InChIKey is HGMPLECTHZLUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O3/c1-19-9-10(8-18-19)2-4-14(20)13-7-11-6-12(17)3-5-15(11)22-16(13)21/h2-9H,1H3.
What are the key properties of 6-bromo-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one?
6-bromo-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one has a molecular weight of 359.18 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one is sourced from PubChem (CID 91969592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).