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

C25H21BrFN3O3 — CID 56683499

IUPACN-(4-bromophenyl)-3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
SMILESCOc1cc2c(cc1OC)C1=NN(C(=O)Nc3ccc(Br)cc3)C(c3ccc(F)cc3)C1C2
InChIInChI=1S/C25H21BrFN3O3/c1-32-21-12-15-11-20-23(19(15)13-22(21)33-2)29-30(24(20)14-3-7-17(27)8-4-14)25(31)28-18-9-5-16(26)6-10-18/h3-10,12-13,20,24H,11H2,1-2H3,(H,28,31)
InChIKeyPQWHSQZRLHALOP-UHFFFAOYSA-N
MW510.36 g/mol
LogP5.77
Rot. Bonds4

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

N-(4-bromophenyl)-3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide (PubChem CID 56683499) has the molecular formula C25H21BrFN3O3 and a molecular weight of 510.36 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
PubChem CID56683499
Molecular FormulaC25H21BrFN3O3
Molecular Weight510.36 g/mol
Exact Mass509.08
IUPAC NameN-(4-bromophenyl)-3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
SMILESCOc1cc2c(cc1OC)C1=NN(C(=O)Nc3ccc(Br)cc3)C(c3ccc(F)cc3)C1C2
InChIInChI=1S/C25H21BrFN3O3/c1-32-21-12-15-11-20-23(19(15)13-22(21)33-2)29-30(24(20)14-3-7-17(27)8-4-14)25(31)28-18-9-5-16(26)6-10-18/h3-10,12-13,20,24H,11H2,1-2H3,(H,28,31)
InChIKeyPQWHSQZRLHALOP-UHFFFAOYSA-N
XLogP5.77
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.36
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide?
The IUPAC name of N-(4-bromophenyl)-3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide (CID 56683499) is N-(4-bromophenyl)-3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-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(Br)cc3)C(c3ccc(F)cc3)C1C2.
What is the InChIKey of N-(4-bromophenyl)-3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide?
The InChIKey is PQWHSQZRLHALOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrFN3O3/c1-32-21-12-15-11-20-23(19(15)13-22(21)33-2)29-30(24(20)14-3-7-17(27)8-4-14)25(31)28-18-9-5-16(26)6-10-18/h3-10,12-13,20,24H,11H2,1-2H3,(H,28,31).
What are the key properties of N-(4-bromophenyl)-3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide?
N-(4-bromophenyl)-3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide has a molecular weight of 510.36 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide is sourced from PubChem (CID 56683499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).