9-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

C26H27ClN2O3 — CID 4502468

IUPAC9-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cn[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C26H27ClN2O3/c1-25(2)9-17(30)22-19(11-25)32-20-12-26(3,4)10-18(31)23(20)21(22)16-13-28-29-24(16)14-5-7-15(27)8-6-14/h5-8,13,21H,9-12H2,1-4H3,(H,28,29)
InChIKeyPOANNVAKCGNANT-UHFFFAOYSA-N
MW450.97 g/mol
LogP6.13
Rot. Bonds2

About 9-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

9-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (PubChem CID 4502468) has the molecular formula C26H27ClN2O3 and a molecular weight of 450.97 g/mol. Its IUPAC name is 9-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
PubChem CID4502468
Molecular FormulaC26H27ClN2O3
Molecular Weight450.97 g/mol
Exact Mass450.17
IUPAC Name9-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cn[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C26H27ClN2O3/c1-25(2)9-17(30)22-19(11-25)32-20-12-26(3,4)10-18(31)23(20)21(22)16-13-28-29-24(16)14-5-7-15(27)8-6-14/h5-8,13,21H,9-12H2,1-4H3,(H,28,29)
InChIKeyPOANNVAKCGNANT-UHFFFAOYSA-N
XLogP6.13
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.97
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,3,6,6-tetramethyl-9-[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 12996042
7-chloro-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
CID 11475091
9-(4-fluorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 632712
9-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 124598385
9-(5-chloro-2-prop-2-ynoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 2296218
4-(4-chlorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione
CID 3804778
ethyl (4S)-2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 985590
7-(4-chlorophenyl)-10,10-dimethyl-9,11-dihydro-7H-naphtho[1,2-b]chromen-8-one
CID 46210278
4-(8,8-dimethyl-4,6,11-trioxo-1,5,7,9-tetrahydrochromeno[3,2-f]indazol-5-yl)benzonitrile
CID 118190708
methyl (4R)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7177563
13-(4-chlorophenyl)-9-(4-methoxyphenyl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 4240170
9-(4-ethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1049991

Frequently Asked Questions

What is the IUPAC name of 9-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (CID 4502468) is 9-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cn[nH]c1-c1ccc(Cl)cc1.
What is the InChIKey of 9-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The InChIKey is POANNVAKCGNANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O3/c1-25(2)9-17(30)22-19(11-25)32-20-12-26(3,4)10-18(31)23(20)21(22)16-13-28-29-24(16)14-5-7-15(27)8-6-14/h5-8,13,21H,9-12H2,1-4H3,(H,28,29).
What are the key properties of 9-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
9-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione has a molecular weight of 450.97 g/mol, XLogP of 6.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 4502468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).