N-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide

C27H26FN3O3 — CID 56661807

IUPACN-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
SMILESCOc1cc2c(cc1OC)C1=NN(C(=O)Nc3ccc(C)cc3C)C(c3ccc(F)cc3)C1C2
InChIInChI=1S/C27H26FN3O3/c1-15-5-10-22(16(2)11-15)29-27(32)31-26(17-6-8-19(28)9-7-17)21-12-18-13-23(33-3)24(34-4)14-20(18)25(21)30-31/h5-11,13-14,21,26H,12H2,1-4H3,(H,29,32)
InChIKeySGLHMHCQKAARQJ-UHFFFAOYSA-N
MW459.52 g/mol
LogP5.63
Rot. Bonds4

About N-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide

N-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide (PubChem CID 56661807) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
PubChem CID56661807
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC NameN-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
SMILESCOc1cc2c(cc1OC)C1=NN(C(=O)Nc3ccc(C)cc3C)C(c3ccc(F)cc3)C1C2
InChIInChI=1S/C27H26FN3O3/c1-15-5-10-22(16(2)11-15)29-27(32)31-26(17-6-8-19(28)9-7-17)21-12-18-13-23(33-3)24(34-4)14-20(18)25(21)30-31/h5-11,13-14,21,26H,12H2,1-4H3,(H,29,32)
InChIKeySGLHMHCQKAARQJ-UHFFFAOYSA-N
XLogP5.63
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,3-bis(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno(1,2-c)pyrazole-2-carboxamide
CID 53364309
N-(3-chloro-4-fluoro-phenyl)-3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
CID 53364310
N-(4-chlorophenyl)-3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
CID 56837414
N-(4-bromophenyl)-3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
CID 56683499
3-(2-chlorophenyl)-N-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
CID 56663140
N-(2,4-dimethylphenyl)-6,7-dimethoxy-3-(4-pyridyl)-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
CID 56665249
N-(4-fluorophenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
CID 56666595
3-(2-chlorophenyl)-N-(2,4-dimethylphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
CID 56668702
N-(3-chloro-4-fluoro-phenyl)-6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
CID 56673657
N-(2,6-dimethylphenyl)-3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
CID 56675564
N-(4-fluorophenyl)-6,7-dimethoxy-3-(4-pyridyl)-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
CID 56676837
3-(2-chlorophenyl)-N-(2,6-dimethylphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
CID 56678892

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide?
The IUPAC name of N-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide (CID 56661807) is N-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide is COc1cc2c(cc1OC)C1=NN(C(=O)Nc3ccc(C)cc3C)C(c3ccc(F)cc3)C1C2.
What is the InChIKey of N-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide?
The InChIKey is SGLHMHCQKAARQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-15-5-10-22(16(2)11-15)29-27(32)31-26(17-6-8-19(28)9-7-17)21-12-18-13-23(33-3)24(34-4)14-20(18)25(21)30-31/h5-11,13-14,21,26H,12H2,1-4H3,(H,29,32).
What are the key properties of N-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide?
N-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide has a molecular weight of 459.52 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide is sourced from PubChem (CID 56661807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).