3-[1-phenyl-4-[[4-(N-propan-2-ylanilino)phenyl]iminomethyl]pyrazol-3-yl]chromen-2-one

C34H28N4O2 — CID 23797018

IUPAC3-[1-phenyl-4-[[4-(N-propan-2-ylanilino)phenyl]iminomethyl]pyrazol-3-yl]chromen-2-one
SMILESCC(C)N(c1ccccc1)c1ccc(/N=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C34H28N4O2/c1-24(2)38(29-14-7-4-8-15-29)30-19-17-27(18-20-30)35-22-26-23-37(28-12-5-3-6-13-28)36-33(26)31-21-25-11-9-10-16-32(25)40-34(31)39/h3-24H,1-2H3/b35-22+
InChIKeyYUMASTFQOLJNRR-FADJLKOXSA-N
MW524.62 g/mol
LogP7.94
Rot. Bonds7

About 3-[1-phenyl-4-[[4-(N-propan-2-ylanilino)phenyl]iminomethyl]pyrazol-3-yl]chromen-2-one

3-[1-phenyl-4-[[4-(N-propan-2-ylanilino)phenyl]iminomethyl]pyrazol-3-yl]chromen-2-one (PubChem CID 23797018) has the molecular formula C34H28N4O2 and a molecular weight of 524.62 g/mol. Its IUPAC name is 3-[1-phenyl-4-[[4-(N-propan-2-ylanilino)phenyl]iminomethyl]pyrazol-3-yl]chromen-2-one.

Molecular Properties

Compound Name3-[1-phenyl-4-[[4-(N-propan-2-ylanilino)phenyl]iminomethyl]pyrazol-3-yl]chromen-2-one
PubChem CID23797018
Molecular FormulaC34H28N4O2
Molecular Weight524.62 g/mol
Exact Mass524.22
IUPAC Name3-[1-phenyl-4-[[4-(N-propan-2-ylanilino)phenyl]iminomethyl]pyrazol-3-yl]chromen-2-one
SMILESCC(C)N(c1ccccc1)c1ccc(/N=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C34H28N4O2/c1-24(2)38(29-14-7-4-8-15-29)30-19-17-27(18-20-30)35-22-26-23-37(28-12-5-3-6-13-28)36-33(26)31-21-25-11-9-10-16-32(25)40-34(31)39/h3-24H,1-2H3/b35-22+
InChIKeyYUMASTFQOLJNRR-FADJLKOXSA-N
XLogP7.94
TPSA63.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-phenyl-4-[[4-(N-propan-2-ylanilino)phenyl]iminomethyl]pyrazol-3-yl]chromen-2-one?
The IUPAC name of 3-[1-phenyl-4-[[4-(N-propan-2-ylanilino)phenyl]iminomethyl]pyrazol-3-yl]chromen-2-one (CID 23797018) is 3-[1-phenyl-4-[[4-(N-propan-2-ylanilino)phenyl]iminomethyl]pyrazol-3-yl]chromen-2-one.
What is the SMILES notation for 3-[1-phenyl-4-[[4-(N-propan-2-ylanilino)phenyl]iminomethyl]pyrazol-3-yl]chromen-2-one?
The canonical SMILES for 3-[1-phenyl-4-[[4-(N-propan-2-ylanilino)phenyl]iminomethyl]pyrazol-3-yl]chromen-2-one is CC(C)N(c1ccccc1)c1ccc(/N=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of 3-[1-phenyl-4-[[4-(N-propan-2-ylanilino)phenyl]iminomethyl]pyrazol-3-yl]chromen-2-one?
The InChIKey is YUMASTFQOLJNRR-FADJLKOXSA-N. The full InChI is InChI=1S/C34H28N4O2/c1-24(2)38(29-14-7-4-8-15-29)30-19-17-27(18-20-30)35-22-26-23-37(28-12-5-3-6-13-28)36-33(26)31-21-25-11-9-10-16-32(25)40-34(31)39/h3-24H,1-2H3/b35-22+.
What are the key properties of 3-[1-phenyl-4-[[4-(N-propan-2-ylanilino)phenyl]iminomethyl]pyrazol-3-yl]chromen-2-one?
3-[1-phenyl-4-[[4-(N-propan-2-ylanilino)phenyl]iminomethyl]pyrazol-3-yl]chromen-2-one has a molecular weight of 524.62 g/mol, XLogP of 7.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-phenyl-4-[[4-(N-propan-2-ylanilino)phenyl]iminomethyl]pyrazol-3-yl]chromen-2-one is sourced from PubChem (CID 23797018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).