6-[[(2-chlorophenyl)-(1H-pyrazol-4-yl)methyl]amino]-2,3-dihydroinden-1-one

C19H16ClN3O — CID 91510184

IUPAC6-[[(2-chlorophenyl)-(1H-pyrazol-4-yl)methyl]amino]-2,3-dihydroinden-1-one
SMILESO=C1CCc2ccc(NC(c3cn[nH]c3)c3ccccc3Cl)cc21
InChIInChI=1S/C19H16ClN3O/c20-17-4-2-1-3-15(17)19(13-10-21-22-11-13)23-14-7-5-12-6-8-18(24)16(12)9-14/h1-5,7,9-11,19,23H,6,8H2,(H,21,22)
InChIKeyJSLCPQDBCJMSDS-UHFFFAOYSA-N
MW337.81 g/mol
LogP4.39
Rot. Bonds4

About 6-[[(2-chlorophenyl)-(1H-pyrazol-4-yl)methyl]amino]-2,3-dihydroinden-1-one

6-[[(2-chlorophenyl)-(1H-pyrazol-4-yl)methyl]amino]-2,3-dihydroinden-1-one (PubChem CID 91510184) has the molecular formula C19H16ClN3O and a molecular weight of 337.81 g/mol. Its IUPAC name is 6-[[(2-chlorophenyl)-(1H-pyrazol-4-yl)methyl]amino]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name6-[[(2-chlorophenyl)-(1H-pyrazol-4-yl)methyl]amino]-2,3-dihydroinden-1-one
PubChem CID91510184
Molecular FormulaC19H16ClN3O
Molecular Weight337.81 g/mol
Exact Mass337.10
IUPAC Name6-[[(2-chlorophenyl)-(1H-pyrazol-4-yl)methyl]amino]-2,3-dihydroinden-1-one
SMILESO=C1CCc2ccc(NC(c3cn[nH]c3)c3ccccc3Cl)cc21
InChIInChI=1S/C19H16ClN3O/c20-17-4-2-1-3-15(17)19(13-10-21-22-11-13)23-14-7-5-12-6-8-18(24)16(12)9-14/h1-5,7,9-11,19,23H,6,8H2,(H,21,22)
InChIKeyJSLCPQDBCJMSDS-UHFFFAOYSA-N
XLogP4.39
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2-chlorophenyl)-(1H-pyrazol-4-yl)methyl]amino]-2,3-dihydroinden-1-one?
The IUPAC name of 6-[[(2-chlorophenyl)-(1H-pyrazol-4-yl)methyl]amino]-2,3-dihydroinden-1-one (CID 91510184) is 6-[[(2-chlorophenyl)-(1H-pyrazol-4-yl)methyl]amino]-2,3-dihydroinden-1-one.
What is the SMILES notation for 6-[[(2-chlorophenyl)-(1H-pyrazol-4-yl)methyl]amino]-2,3-dihydroinden-1-one?
The canonical SMILES for 6-[[(2-chlorophenyl)-(1H-pyrazol-4-yl)methyl]amino]-2,3-dihydroinden-1-one is O=C1CCc2ccc(NC(c3cn[nH]c3)c3ccccc3Cl)cc21.
What is the InChIKey of 6-[[(2-chlorophenyl)-(1H-pyrazol-4-yl)methyl]amino]-2,3-dihydroinden-1-one?
The InChIKey is JSLCPQDBCJMSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O/c20-17-4-2-1-3-15(17)19(13-10-21-22-11-13)23-14-7-5-12-6-8-18(24)16(12)9-14/h1-5,7,9-11,19,23H,6,8H2,(H,21,22).
What are the key properties of 6-[[(2-chlorophenyl)-(1H-pyrazol-4-yl)methyl]amino]-2,3-dihydroinden-1-one?
6-[[(2-chlorophenyl)-(1H-pyrazol-4-yl)methyl]amino]-2,3-dihydroinden-1-one has a molecular weight of 337.81 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2-chlorophenyl)-(1H-pyrazol-4-yl)methyl]amino]-2,3-dihydroinden-1-one is sourced from PubChem (CID 91510184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).