2,2-bis(1H-pyrazol-5-yl)acetic acid;chromen-2-one

C17H14N4O4 — CID 175400773

IUPAC2,2-bis(1H-pyrazol-5-yl)acetic acid;chromen-2-one
SMILESO=C(O)C(c1ccn[nH]1)c1ccn[nH]1.O=c1ccc2ccccc2o1
InChIInChI=1S/C9H6O2.C8H8N4O2/c10-9-6-5-7-3-1-2-4-8(7)11-9;13-8(14)7(5-1-3-9-11-5)6-2-4-10-12-6/h1-6H;1-4,7H,(H,9,11)(H,10,12)(H,13,14)
InChIKeyVPNZFXLYNTYIRW-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.14
Rot. Bonds3

About 2,2-bis(1H-pyrazol-5-yl)acetic acid;chromen-2-one

2,2-bis(1H-pyrazol-5-yl)acetic acid;chromen-2-one (PubChem CID 175400773) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is 2,2-bis(1H-pyrazol-5-yl)acetic acid;chromen-2-one.

Molecular Properties

Compound Name2,2-bis(1H-pyrazol-5-yl)acetic acid;chromen-2-one
PubChem CID175400773
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name2,2-bis(1H-pyrazol-5-yl)acetic acid;chromen-2-one
SMILESO=C(O)C(c1ccn[nH]1)c1ccn[nH]1.O=c1ccc2ccccc2o1
InChIInChI=1S/C9H6O2.C8H8N4O2/c10-9-6-5-7-3-1-2-4-8(7)11-9;13-8(14)7(5-1-3-9-11-5)6-2-4-10-12-6/h1-6H;1-4,7H,(H,9,11)(H,10,12)(H,13,14)
InChIKeyVPNZFXLYNTYIRW-UHFFFAOYSA-N
XLogP2.14
TPSA124.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(1H-pyrazol-5-yl)acetic acid;chromen-2-one?
The IUPAC name of 2,2-bis(1H-pyrazol-5-yl)acetic acid;chromen-2-one (CID 175400773) is 2,2-bis(1H-pyrazol-5-yl)acetic acid;chromen-2-one.
What is the SMILES notation for 2,2-bis(1H-pyrazol-5-yl)acetic acid;chromen-2-one?
The canonical SMILES for 2,2-bis(1H-pyrazol-5-yl)acetic acid;chromen-2-one is O=C(O)C(c1ccn[nH]1)c1ccn[nH]1.O=c1ccc2ccccc2o1.
What is the InChIKey of 2,2-bis(1H-pyrazol-5-yl)acetic acid;chromen-2-one?
The InChIKey is VPNZFXLYNTYIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O2.C8H8N4O2/c10-9-6-5-7-3-1-2-4-8(7)11-9;13-8(14)7(5-1-3-9-11-5)6-2-4-10-12-6/h1-6H;1-4,7H,(H,9,11)(H,10,12)(H,13,14).
What are the key properties of 2,2-bis(1H-pyrazol-5-yl)acetic acid;chromen-2-one?
2,2-bis(1H-pyrazol-5-yl)acetic acid;chromen-2-one has a molecular weight of 338.32 g/mol, XLogP of 2.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(1H-pyrazol-5-yl)acetic acid;chromen-2-one is sourced from PubChem (CID 175400773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).