(3S,4S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride

C24H26BrCl3N4O — CID 68906624

IUPAC(3S,4S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride
SMILESC[C@@H]1C(C(=O)NN2CC3CCCC3C2)=NN(c2ccc(Cl)cc2Cl)[C@@H]1c1ccc(Br)cc1.Cl
InChIInChI=1S/C24H25BrCl2N4O.ClH/c1-14-22(24(32)29-30-12-16-3-2-4-17(16)13-30)28-31(21-10-9-19(26)11-20(21)27)23(14)15-5-7-18(25)8-6-15;/h5-11,14,16-17,23H,2-4,12-13H2,1H3,(H,29,32);1H/t14-,16?,17?,23+;/m1./s1
InChIKeyWSRMSIYORXSDBE-PLSBFDRRSA-N
MW572.76 g/mol
LogP6.49
Rot. Bonds4

About (3S,4S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride

(3S,4S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride (PubChem CID 68906624) has the molecular formula C24H26BrCl3N4O and a molecular weight of 572.76 g/mol. Its IUPAC name is (3S,4S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride
PubChem CID68906624
Molecular FormulaC24H26BrCl3N4O
Molecular Weight572.76 g/mol
Exact Mass570.04
IUPAC Name(3S,4S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride
SMILESC[C@@H]1C(C(=O)NN2CC3CCCC3C2)=NN(c2ccc(Cl)cc2Cl)[C@@H]1c1ccc(Br)cc1.Cl
InChIInChI=1S/C24H25BrCl2N4O.ClH/c1-14-22(24(32)29-30-12-16-3-2-4-17(16)13-30)28-31(21-10-9-19(26)11-20(21)27)23(14)15-5-7-18(25)8-6-15;/h5-11,14,16-17,23H,2-4,12-13H2,1H3,(H,29,32);1H/t14-,16?,17?,23+;/m1./s1
InChIKeyWSRMSIYORXSDBE-PLSBFDRRSA-N
XLogP6.49
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.76
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride?
The IUPAC name of (3S,4S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride (CID 68906624) is (3S,4S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride.
What is the SMILES notation for (3S,4S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride?
The canonical SMILES for (3S,4S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride is C[C@@H]1C(C(=O)NN2CC3CCCC3C2)=NN(c2ccc(Cl)cc2Cl)[C@@H]1c1ccc(Br)cc1.Cl.
What is the InChIKey of (3S,4S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride?
The InChIKey is WSRMSIYORXSDBE-PLSBFDRRSA-N. The full InChI is InChI=1S/C24H25BrCl2N4O.ClH/c1-14-22(24(32)29-30-12-16-3-2-4-17(16)13-30)28-31(21-10-9-19(26)11-20(21)27)23(14)15-5-7-18(25)8-6-15;/h5-11,14,16-17,23H,2-4,12-13H2,1H3,(H,29,32);1H/t14-,16?,17?,23+;/m1./s1.
What are the key properties of (3S,4S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride?
(3S,4S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride has a molecular weight of 572.76 g/mol, XLogP of 6.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 68906624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).